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

C17H24O4S — CID 10805929

IUPAC(E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfinylphenyl)-4-methylhex-4-enoic acid
SMILESCOc1c(C/C=C(\C)CCC(=O)O)cc(S(C)=O)c(C)c1C
InChIInChI=1S/C17H24O4S/c1-11(7-9-16(18)19)6-8-14-10-15(22(5)20)12(2)13(3)17(14)21-4/h6,10H,7-9H2,1-5H3,(H,18,19)/b11-6+
InChIKeyPQERLSDZRZQJIO-IZZDOVSWSA-N
MW324.44 g/mol
LogP3.40
Rot. Bonds7

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

(E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfinylphenyl)-4-methylhex-4-enoic acid (PubChem CID 10805929) has the molecular formula C17H24O4S and a molecular weight of 324.44 g/mol. Its IUPAC name is (E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfinylphenyl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfinylphenyl)-4-methylhex-4-enoic acid
PubChem CID10805929
Molecular FormulaC17H24O4S
Molecular Weight324.44 g/mol
Exact Mass324.14
IUPAC Name(E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfinylphenyl)-4-methylhex-4-enoic acid
SMILESCOc1c(C/C=C(\C)CCC(=O)O)cc(S(C)=O)c(C)c1C
InChIInChI=1S/C17H24O4S/c1-11(7-9-16(18)19)6-8-14-10-15(22(5)20)12(2)13(3)17(14)21-4/h6,10H,7-9H2,1-5H3,(H,18,19)/b11-6+
InChIKeyPQERLSDZRZQJIO-IZZDOVSWSA-N
XLogP3.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfinylphenyl)-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfinylphenyl)-4-methylhex-4-enoic acid (CID 10805929) is (E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfinylphenyl)-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfinylphenyl)-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfinylphenyl)-4-methylhex-4-enoic acid is COc1c(C/C=C(\C)CCC(=O)O)cc(S(C)=O)c(C)c1C.
What is the InChIKey of (E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfinylphenyl)-4-methylhex-4-enoic acid?
The InChIKey is PQERLSDZRZQJIO-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H24O4S/c1-11(7-9-16(18)19)6-8-14-10-15(22(5)20)12(2)13(3)17(14)21-4/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-methylsulfinylphenyl)-4-methylhex-4-enoic acid?
(E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfinylphenyl)-4-methylhex-4-enoic acid has a molecular weight of 324.44 g/mol, XLogP of 3.40, 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-methylsulfinylphenyl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 10805929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).