(E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid

C13H15FO3 — CID 95453750

IUPAC(E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid
SMILESCOc1ccc(/C=C/CCCC(=O)O)cc1F
InChIInChI=1S/C13H15FO3/c1-17-12-8-7-10(9-11(12)14)5-3-2-4-6-13(15)16/h3,5,7-9H,2,4,6H2,1H3,(H,15,16)/b5-3+
InChIKeyFOAKAMRTAOSLOC-HWKANZROSA-N
MW238.26 g/mol
LogP3.10
Rot. Bonds6

About (E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid

(E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid (PubChem CID 95453750) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is (E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid
PubChem CID95453750
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Name(E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid
SMILESCOc1ccc(/C=C/CCCC(=O)O)cc1F
InChIInChI=1S/C13H15FO3/c1-17-12-8-7-10(9-11(12)14)5-3-2-4-6-13(15)16/h3,5,7-9H,2,4,6H2,1H3,(H,15,16)/b5-3+
InChIKeyFOAKAMRTAOSLOC-HWKANZROSA-N
XLogP3.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[3-fluoro-4-(trifluoromethoxy)phenyl]pent-4-enoic acid
CID 171372582
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
5-(3-methoxy-4-methylphenyl)pent-4-enoic acid
CID 54082412
5-(4-chloro-3-methoxyphenyl)pent-4-enoic acid
CID 171372515
4-(3-fluoro-4-methoxyphenoxy)butanoic acid
CID 14661621
(Z)-3-(3-fluoro-4-methoxyphenyl)-2-methylprop-2-enoic acid
CID 75360951
7-(4-fluorophenyl)hept-6-enoic acid
CID 54475519
benzyl (Z)-6-(3,4-dimethoxyphenyl)hex-5-enoate
CID 146568348
5-(4-fluoro-3-methylphenyl)pent-4-enoic acid
CID 171372503
(Z)-7-(3,4-dimethoxyphenyl)hept-5-enoic acid
CID 146568350
(E)-6-(4-hexoxy-3,5-dimethoxyphenyl)hex-5-enoic acid
CID 10360531
2-fluoro-1-methoxy-4-[(Z)-prop-1-enyl]benzene
CID 89214700

Frequently Asked Questions

What is the IUPAC name of (E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid?
The IUPAC name of (E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid (CID 95453750) is (E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid.
What is the SMILES notation for (E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid?
The canonical SMILES for (E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid is COc1ccc(/C=C/CCCC(=O)O)cc1F.
What is the InChIKey of (E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid?
The InChIKey is FOAKAMRTAOSLOC-HWKANZROSA-N. The full InChI is InChI=1S/C13H15FO3/c1-17-12-8-7-10(9-11(12)14)5-3-2-4-6-13(15)16/h3,5,7-9H,2,4,6H2,1H3,(H,15,16)/b5-3+.
What are the key properties of (E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid?
(E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid has a molecular weight of 238.26 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-fluoro-4-methoxyphenyl)hex-5-enoic acid is sourced from PubChem (CID 95453750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).