(E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid

C17H23ClO3 — CID 10566972

IUPAC(E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid
SMILESCOc1c(C)c(C)c(Cl)c(C)c1C/C=C(\C)CCC(=O)O
InChIInChI=1S/C17H23ClO3/c1-10(7-9-15(19)20)6-8-14-13(4)16(18)11(2)12(3)17(14)21-5/h6H,7-9H2,1-5H3,(H,19,20)/b10-6+
InChIKeyNCPIPYZSWFATKS-UXBLZVDNSA-N
MW310.82 g/mol
LogP4.63
Rot. Bonds6

About (E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid

(E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid (PubChem CID 10566972) has the molecular formula C17H23ClO3 and a molecular weight of 310.82 g/mol. Its IUPAC name is (E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid
PubChem CID10566972
Molecular FormulaC17H23ClO3
Molecular Weight310.82 g/mol
Exact Mass310.13
IUPAC Name(E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid
SMILESCOc1c(C)c(C)c(Cl)c(C)c1C/C=C(\C)CCC(=O)O
InChIInChI=1S/C17H23ClO3/c1-10(7-9-15(19)20)6-8-14-13(4)16(18)11(2)12(3)17(14)21-5/h6H,7-9H2,1-5H3,(H,19,20)/b10-6+
InChIKeyNCPIPYZSWFATKS-UXBLZVDNSA-N
XLogP4.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-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

Related Compounds

(E)-6-(3-fluoro-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
CID 10756343
(E)-6-(3-bromo-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
CID 10832148
(E)-6-(3-cyano-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
CID 10851956
6-(2,5-diacetyloxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid
CID 54088102
azane;(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 68729941
5-[(E)-5-carboxy-3-methylpent-2-enyl]-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-carboxylic acid
CID 15229923
6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67854287
(E)-6-(2-methoxy-3,4-dimethyl-5-methylsulfinylphenyl)-4-methylhex-4-enoic acid
CID 10805929
(E)-6-(6-methoxy-7-methyl-3-oxo-4-pentoxy-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67934081
6-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 54555300
2-hydroxy-4-methoxy-5,6-dimethyl-3-[(E)-3-methylpent-2-enyl]benzoic acid
CID 142147533
(E)-6-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]-4-methylhex-4-enoic acid
CID 57459869

Frequently Asked Questions

What is the IUPAC name of (E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid (CID 10566972) is (E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid is COc1c(C)c(C)c(Cl)c(C)c1C/C=C(\C)CCC(=O)O.
What is the InChIKey of (E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid?
The InChIKey is NCPIPYZSWFATKS-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H23ClO3/c1-10(7-9-15(19)20)6-8-14-13(4)16(18)11(2)12(3)17(14)21-5/h6H,7-9H2,1-5H3,(H,19,20)/b10-6+.
What are the key properties of (E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid?
(E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid has a molecular weight of 310.82 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 10566972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).