2-{1-Ethyl-1-[4-(2-hydroxy-3,3-dimethyl-butoxy)-3-methyl-phenyl]-propyl}-benzofuran-5-carboxylic acid

Update Time: 2025-04-25 16:31:57

	Common Name	2-{1-Ethyl-1-[4-(2-hydroxy-3,3-dimethyl-butoxy)-3-methyl-phenyl]-propyl}-benzofuran-5-carboxylic acid	English Name	2-{1-Ethyl-1-[4-(2-hydroxy-3,3-dimethyl-butoxy)-3-methyl-phenyl]-propyl}-benzofuran-5-carboxylic acid
	CAS NO.	N/A	Molecular Weight	438.6
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₇H₃₄O₅	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	2-{1-Ethyl-1-[4-(2-hydroxy-3,3-dimethyl-butoxy)-3-methyl-phenyl]-propyl}-benzofuran-5-carboxylic acid

Molecular Formula	C27H34O5
Molecular Weight	438.6
Exact Mass	438.24062418
LogP	6.80
Standard SMILES	CCC(CC)(c1ccc(OCC(O)C(C)(C)C)c(C)c1)c1cc2cc(C(=O)O)ccc2o1
Canonical SMILES	CCC(CC)(C1=CC(=C(C=C1)OCC(C(C)(C)C)O)C)C2=CC3=C(O2)C=CC(=C3)C(=O)O
Isomeric SMILES	CCC(CC)(C1=CC(=C(C=C1)OCC(C(C)(C)C)O)C)C2=CC3=C(O2)C=CC(=C3)C(=O)O
Standard InChI Identifier	InChI=1S/C27H34O5/c1-7-27(8-2,24-15-19-14-18(25(29)30)9-11-22(19)32-24)20-10-12-21(17(3)13-20)31-16-23(28)26(4,5)6/h9-15,23,28H,7-8,16H2,1-6H3,(H,29,30)
Standard InChI Key	IUGGYCMWVONTOG-UHFFFAOYSA-N
Compound Complexity	622.00
computational chemistry	Hydrogen Bond Acceptor Count：5 Hydrogen Bond Donor Count：2 Rotatable Bond Count：9 Heavy Atom Count：32 Total Chiral Atom Count：1 Defined Chiral Atom Count：0 Undefined Chiral Atom Count：1 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：438.24062418