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

C16H20ClFO3 — CID 10567307

IUPAC(E)-6-(3-chloro-2-fluoro-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
SMILESCOc1c(C)c(C)c(Cl)c(F)c1C/C=C(\C)CCC(=O)O
InChIInChI=1S/C16H20ClFO3/c1-9(6-8-13(19)20)5-7-12-15(18)14(17)10(2)11(3)16(12)21-4/h5H,6-8H2,1-4H3,(H,19,20)/b9-5+
InChIKeyGZZNFYJWHAORPN-WEVVVXLNSA-N
MW314.78 g/mol
LogP4.46
Rot. Bonds6

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

(E)-6-(3-chloro-2-fluoro-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid (PubChem CID 10567307) has the molecular formula C16H20ClFO3 and a molecular weight of 314.78 g/mol. Its IUPAC name is (E)-6-(3-chloro-2-fluoro-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(3-chloro-2-fluoro-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
PubChem CID10567307
Molecular FormulaC16H20ClFO3
Molecular Weight314.78 g/mol
Exact Mass314.11
IUPAC Name(E)-6-(3-chloro-2-fluoro-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
SMILESCOc1c(C)c(C)c(Cl)c(F)c1C/C=C(\C)CCC(=O)O
InChIInChI=1S/C16H20ClFO3/c1-9(6-8-13(19)20)5-7-12-15(18)14(17)10(2)11(3)16(12)21-4/h5H,6-8H2,1-4H3,(H,19,20)/b9-5+
InChIKeyGZZNFYJWHAORPN-WEVVVXLNSA-N
XLogP4.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.78
LogP ≤ 54.46
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-(3-chloro-2-fluoro-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-(3-chloro-2-fluoro-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid (CID 10567307) is (E)-6-(3-chloro-2-fluoro-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-(3-chloro-2-fluoro-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-(3-chloro-2-fluoro-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid is COc1c(C)c(C)c(Cl)c(F)c1C/C=C(\C)CCC(=O)O.
What is the InChIKey of (E)-6-(3-chloro-2-fluoro-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid?
The InChIKey is GZZNFYJWHAORPN-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H20ClFO3/c1-9(6-8-13(19)20)5-7-12-15(18)14(17)10(2)11(3)16(12)21-4/h5H,6-8H2,1-4H3,(H,19,20)/b9-5+.
What are the key properties of (E)-6-(3-chloro-2-fluoro-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid?
(E)-6-(3-chloro-2-fluoro-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid has a molecular weight of 314.78 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-chloro-2-fluoro-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 10567307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).