2-[(4-fluorophenyl)methyl]hept-6-enoic acid

C14H17FO2 — CID 79418629

IUPAC2-[(4-fluorophenyl)methyl]hept-6-enoic acid
SMILESC=CCCCC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H17FO2/c1-2-3-4-5-12(14(16)17)10-11-6-8-13(15)9-7-11/h2,6-9,12H,1,3-5,10H2,(H,16,17)
InChIKeyPQEJWVSBZAHBGS-UHFFFAOYSA-N
MW236.29 g/mol
LogP3.43
Rot. Bonds7

About 2-[(4-fluorophenyl)methyl]hept-6-enoic acid

2-[(4-fluorophenyl)methyl]hept-6-enoic acid (PubChem CID 79418629) has the molecular formula C14H17FO2 and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]hept-6-enoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]hept-6-enoic acid
PubChem CID79418629
Molecular FormulaC14H17FO2
Molecular Weight236.29 g/mol
Exact Mass236.12
IUPAC Name2-[(4-fluorophenyl)methyl]hept-6-enoic acid
SMILESC=CCCCC(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C14H17FO2/c1-2-3-4-5-12(14(16)17)10-11-6-8-13(15)9-7-11/h2,6-9,12H,1,3-5,10H2,(H,16,17)
InChIKeyPQEJWVSBZAHBGS-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methyl]-4-hydroxybutanoic acid
CID 79418299
2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid
CID 79419187
2-[(4-fluorophenyl)methyl]-3-hydroxypropanoic acid
CID 54270409
2-hex-5-enyloct-7-enoic acid;2-pent-4-enylhept-6-enoic acid
CID 87921197
2-[(4-fluorophenyl)methyl]-3-(4-iodophenyl)propanoic acid
CID 65477236
2-[(4-fluorophenyl)methyl]-4-(trifluoromethoxy)butanoic acid
CID 79418942
2-[(4-fluorophenyl)methyl]hept-5-ynoic acid
CID 104808847
2-[(4-fluorophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484221
2-[(4-fluorophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181428
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
2-[(4-fluorophenyl)methyl]-5-prop-2-enylhex-3-enedioic acid
CID 77463853
2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid
CID 79418626

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]hept-6-enoic acid?
The IUPAC name of 2-[(4-fluorophenyl)methyl]hept-6-enoic acid (CID 79418629) is 2-[(4-fluorophenyl)methyl]hept-6-enoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]hept-6-enoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]hept-6-enoic acid is C=CCCCC(Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]hept-6-enoic acid?
The InChIKey is PQEJWVSBZAHBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO2/c1-2-3-4-5-12(14(16)17)10-11-6-8-13(15)9-7-11/h2,6-9,12H,1,3-5,10H2,(H,16,17).
What are the key properties of 2-[(4-fluorophenyl)methyl]hept-6-enoic acid?
2-[(4-fluorophenyl)methyl]hept-6-enoic acid has a molecular weight of 236.29 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]hept-6-enoic acid is sourced from PubChem (CID 79418629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).