7-[3-(hydroxymethyl)phenyl]heptanoic acid

C14H20O3 — CID 174451541

IUPAC7-[3-(hydroxymethyl)phenyl]heptanoic acid
SMILESO=C(O)CCCCCCc1cccc(CO)c1
InChIInChI=1S/C14H20O3/c15-11-13-8-5-7-12(10-13)6-3-1-2-4-9-14(16)17/h5,7-8,10,15H,1-4,6,9,11H2,(H,16,17)
InChIKeyMPJIZFHHQJKQPY-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.76
Rot. Bonds8

About 7-[3-(hydroxymethyl)phenyl]heptanoic acid

7-[3-(hydroxymethyl)phenyl]heptanoic acid (PubChem CID 174451541) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 7-[3-(hydroxymethyl)phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[3-(hydroxymethyl)phenyl]heptanoic acid
PubChem CID174451541
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name7-[3-(hydroxymethyl)phenyl]heptanoic acid
SMILESO=C(O)CCCCCCc1cccc(CO)c1
InChIInChI=1S/C14H20O3/c15-11-13-8-5-7-12(10-13)6-3-1-2-4-9-14(16)17/h5,7-8,10,15H,1-4,6,9,11H2,(H,16,17)
InChIKeyMPJIZFHHQJKQPY-UHFFFAOYSA-N
XLogP2.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(hydroxymethyl)phenyl]butanoic acid
CID 123133673
[3-(6-phenylhexyl)phenyl]methanol
CID 139920561
15-(3-iodophenyl)pentadecanoic acid
CID 14771645
15-phenylpentadecanoic acid
CID 2737151
19-[3-(18-carboxyoctadeca-7,10-dienyl)phenyl]nonadeca-9,12-dienoic acid
CID 175906228
28-[3-(28-amino-28-oxooctacosyl)phenyl]octacosanamide
CID 139913046
7-(3-sulfinophenyl)heptanoic acid
CID 134260995
sodium;hydride;15-phenylpentadecanoic acid;selane
CID 174846933
sodium;hydride;12-phenyldodecanoic acid;selane
CID 174847736
8-(3-nitrophenyl)octanoic acid
CID 57120738
4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid
CID 107230565
10-naphthalen-2-yldecanoic acid
CID 21478009

Frequently Asked Questions

What is the IUPAC name of 7-[3-(hydroxymethyl)phenyl]heptanoic acid?
The IUPAC name of 7-[3-(hydroxymethyl)phenyl]heptanoic acid (CID 174451541) is 7-[3-(hydroxymethyl)phenyl]heptanoic acid.
What is the SMILES notation for 7-[3-(hydroxymethyl)phenyl]heptanoic acid?
The canonical SMILES for 7-[3-(hydroxymethyl)phenyl]heptanoic acid is O=C(O)CCCCCCc1cccc(CO)c1.
What is the InChIKey of 7-[3-(hydroxymethyl)phenyl]heptanoic acid?
The InChIKey is MPJIZFHHQJKQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c15-11-13-8-5-7-12(10-13)6-3-1-2-4-9-14(16)17/h5,7-8,10,15H,1-4,6,9,11H2,(H,16,17).
What are the key properties of 7-[3-(hydroxymethyl)phenyl]heptanoic acid?
7-[3-(hydroxymethyl)phenyl]heptanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(hydroxymethyl)phenyl]heptanoic acid is sourced from PubChem (CID 174451541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).