(E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfanylphenyl)-4-methylhex-4-enoic acid

C17H24O3S — CID 10709955

IUPAC(E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfanylphenyl)-4-methylhex-4-enoic acid
SMILESCOc1c(C/C=C(\C)CCC(=O)O)cc(SC)c(C)c1C
InChIInChI=1S/C17H24O3S/c1-11(7-9-16(18)19)6-8-14-10-15(21-5)12(2)13(3)17(14)20-4/h6,10H,7-9H2,1-5H3,(H,18,19)/b11-6+
InChIKeyILUSTSUREMFZQM-IZZDOVSWSA-N
MW308.44 g/mol
LogP4.39
Rot. Bonds7

About (E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfanylphenyl)-4-methylhex-4-enoic acid

(E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfanylphenyl)-4-methylhex-4-enoic acid (PubChem CID 10709955) has the molecular formula C17H24O3S and a molecular weight of 308.44 g/mol. Its IUPAC name is (E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfanylphenyl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfanylphenyl)-4-methylhex-4-enoic acid
PubChem CID10709955
Molecular FormulaC17H24O3S
Molecular Weight308.44 g/mol
Exact Mass308.14
IUPAC Name(E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfanylphenyl)-4-methylhex-4-enoic acid
SMILESCOc1c(C/C=C(\C)CCC(=O)O)cc(SC)c(C)c1C
InChIInChI=1S/C17H24O3S/c1-11(7-9-16(18)19)6-8-14-10-15(21-5)12(2)13(3)17(14)20-4/h6,10H,7-9H2,1-5H3,(H,18,19)/b11-6+
InChIKeyILUSTSUREMFZQM-IZZDOVSWSA-N
XLogP4.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfanylphenyl)-4-methylhex-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfanylphenyl)-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfanylphenyl)-4-methylhex-4-enoic acid (CID 10709955) is (E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfanylphenyl)-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfanylphenyl)-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfanylphenyl)-4-methylhex-4-enoic acid is COc1c(C/C=C(\C)CCC(=O)O)cc(SC)c(C)c1C.
What is the InChIKey of (E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfanylphenyl)-4-methylhex-4-enoic acid?
The InChIKey is ILUSTSUREMFZQM-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H24O3S/c1-11(7-9-16(18)19)6-8-14-10-15(21-5)12(2)13(3)17(14)20-4/h6,10H,7-9H2,1-5H3,(H,18,19)/b11-6+.
What are the key properties of (E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfanylphenyl)-4-methylhex-4-enoic acid?
(E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfanylphenyl)-4-methylhex-4-enoic acid has a molecular weight of 308.44 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfanylphenyl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 10709955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).