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

C16H21ClO3 — CID 10518087

IUPAC(E)-6-(5-chloro-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid
SMILESCOc1c(C/C=C(\C)CCC(=O)O)cc(Cl)c(C)c1C
InChIInChI=1S/C16H21ClO3/c1-10(6-8-15(18)19)5-7-13-9-14(17)11(2)12(3)16(13)20-4/h5,9H,6-8H2,1-4H3,(H,18,19)/b10-5+
InChIKeyTZCOTPGFKNEVOI-BJMVGYQFSA-N
MW296.79 g/mol
LogP4.32
Rot. Bonds6

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

(E)-6-(5-chloro-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid (PubChem CID 10518087) has the molecular formula C16H21ClO3 and a molecular weight of 296.79 g/mol. Its IUPAC name is (E)-6-(5-chloro-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(5-chloro-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid
PubChem CID10518087
Molecular FormulaC16H21ClO3
Molecular Weight296.79 g/mol
Exact Mass296.12
IUPAC Name(E)-6-(5-chloro-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid
SMILESCOc1c(C/C=C(\C)CCC(=O)O)cc(Cl)c(C)c1C
InChIInChI=1S/C16H21ClO3/c1-10(6-8-15(18)19)5-7-13-9-14(17)11(2)12(3)16(13)20-4/h5,9H,6-8H2,1-4H3,(H,18,19)/b10-5+
InChIKeyTZCOTPGFKNEVOI-BJMVGYQFSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.79
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(5-chloro-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-(5-chloro-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid (CID 10518087) is (E)-6-(5-chloro-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-(5-chloro-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-(5-chloro-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid is COc1c(C/C=C(\C)CCC(=O)O)cc(Cl)c(C)c1C.
What is the InChIKey of (E)-6-(5-chloro-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid?
The InChIKey is TZCOTPGFKNEVOI-BJMVGYQFSA-N. The full InChI is InChI=1S/C16H21ClO3/c1-10(6-8-15(18)19)5-7-13-9-14(17)11(2)12(3)16(13)20-4/h5,9H,6-8H2,1-4H3,(H,18,19)/b10-5+.
What are the key properties of (E)-6-(5-chloro-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid?
(E)-6-(5-chloro-2-methoxy-3,4-dimethylphenyl)-4-methylhex-4-enoic acid has a molecular weight of 296.79 g/mol, XLogP of 4.32, 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-dimethylphenyl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 10518087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).