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

C16H21FO4 — CID 10756343

IUPAC(E)-6-(3-fluoro-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
SMILESCOc1c(C)c(C)c(F)c(O)c1C/C=C(\C)CCC(=O)O
InChIInChI=1S/C16H21FO4/c1-9(6-8-13(18)19)5-7-12-15(20)14(17)10(2)11(3)16(12)21-4/h5,20H,6-8H2,1-4H3,(H,18,19)/b9-5+
InChIKeyAOHGKVWSDLFVSN-WEVVVXLNSA-N
MW296.34 g/mol
LogP3.51
Rot. Bonds6

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

(E)-6-(3-fluoro-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid (PubChem CID 10756343) has the molecular formula C16H21FO4 and a molecular weight of 296.34 g/mol. Its IUPAC name is (E)-6-(3-fluoro-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(3-fluoro-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
PubChem CID10756343
Molecular FormulaC16H21FO4
Molecular Weight296.34 g/mol
Exact Mass296.14
IUPAC Name(E)-6-(3-fluoro-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid
SMILESCOc1c(C)c(C)c(F)c(O)c1C/C=C(\C)CCC(=O)O
InChIInChI=1S/C16H21FO4/c1-9(6-8-13(18)19)5-7-12-15(20)14(17)10(2)11(3)16(12)21-4/h5,20H,6-8H2,1-4H3,(H,18,19)/b9-5+
InChIKeyAOHGKVWSDLFVSN-WEVVVXLNSA-N
XLogP3.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 53.51
H-Bond Donors ≤ 52
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-(3-fluoro-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-(3-fluoro-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid (CID 10756343) is (E)-6-(3-fluoro-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-(3-fluoro-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-(3-fluoro-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid is COc1c(C)c(C)c(F)c(O)c1C/C=C(\C)CCC(=O)O.
What is the InChIKey of (E)-6-(3-fluoro-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid?
The InChIKey is AOHGKVWSDLFVSN-WEVVVXLNSA-N. The full InChI is InChI=1S/C16H21FO4/c1-9(6-8-13(18)19)5-7-12-15(20)14(17)10(2)11(3)16(12)21-4/h5,20H,6-8H2,1-4H3,(H,18,19)/b9-5+.
What are the key properties of (E)-6-(3-fluoro-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid?
(E)-6-(3-fluoro-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid has a molecular weight of 296.34 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-fluoro-2-hydroxy-6-methoxy-4,5-dimethylphenyl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 10756343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).