2-[hydroxy(phenyl)methylidene]heptanoic acid

C14H18O3 — CID 70376341

IUPAC2-[hydroxy(phenyl)methylidene]heptanoic acid
SMILESCCCCCC(C(=O)O)=C(O)c1ccccc1
InChIInChI=1S/C14H18O3/c1-2-3-5-10-12(14(16)17)13(15)11-8-6-4-7-9-11/h4,6-9,15H,2-3,5,10H2,1H3,(H,16,17)
InChIKeyLZOVEAQMMIAERT-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.62
Rot. Bonds6

About 2-[hydroxy(phenyl)methylidene]heptanoic acid

2-[hydroxy(phenyl)methylidene]heptanoic acid (PubChem CID 70376341) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-[hydroxy(phenyl)methylidene]heptanoic acid.

Molecular Properties

Compound Name2-[hydroxy(phenyl)methylidene]heptanoic acid
PubChem CID70376341
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name2-[hydroxy(phenyl)methylidene]heptanoic acid
SMILESCCCCCC(C(=O)O)=C(O)c1ccccc1
InChIInChI=1S/C14H18O3/c1-2-3-5-10-12(14(16)17)13(15)11-8-6-4-7-9-11/h4,6-9,15H,2-3,5,10H2,1H3,(H,16,17)
InChIKeyLZOVEAQMMIAERT-UHFFFAOYSA-N
XLogP3.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-benzhydrylidenedecanoic acid
CID 174668181
(2Z)-2-(1-phenoxypropylidene)undecanoic acid
CID 66669493
1-phenylheptadecan-1-one
CID 577626
benzamide;hexanoic acid
CID 19438402
(E)-2-(2-oxodecyl)-3-phenylbut-2-enedioic acid
CID 22289156
(E)-2,3-dioctadecylbut-2-enedioic acid
CID 87238050
2-(1-phenylheptylidene)propanedioic acid
CID 90121852
(Z)-3-methyl-2-phenylundec-2-enoic acid
CID 152642360
hexane;1-phenylethanone
CID 160797049
methyl benzoate;undecan-6-one
CID 174958584
hexadecanoyl benzoate
CID 57040691
octanoyl benzoate
CID 15556056

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(phenyl)methylidene]heptanoic acid?
The IUPAC name of 2-[hydroxy(phenyl)methylidene]heptanoic acid (CID 70376341) is 2-[hydroxy(phenyl)methylidene]heptanoic acid.
What is the SMILES notation for 2-[hydroxy(phenyl)methylidene]heptanoic acid?
The canonical SMILES for 2-[hydroxy(phenyl)methylidene]heptanoic acid is CCCCCC(C(=O)O)=C(O)c1ccccc1.
What is the InChIKey of 2-[hydroxy(phenyl)methylidene]heptanoic acid?
The InChIKey is LZOVEAQMMIAERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-3-5-10-12(14(16)17)13(15)11-8-6-4-7-9-11/h4,6-9,15H,2-3,5,10H2,1H3,(H,16,17).
What are the key properties of 2-[hydroxy(phenyl)methylidene]heptanoic acid?
2-[hydroxy(phenyl)methylidene]heptanoic acid has a molecular weight of 234.30 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(phenyl)methylidene]heptanoic acid is sourced from PubChem (CID 70376341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).