2-[2-(hydroxymethyl)phenyl]hept-6-enoic acid

C14H18O3 — CID 10537648

IUPAC2-[2-(hydroxymethyl)phenyl]hept-6-enoic acid
SMILESC=CCCCC(C(=O)O)c1ccccc1CO
InChIInChI=1S/C14H18O3/c1-2-3-4-9-13(14(16)17)12-8-6-5-7-11(12)10-15/h2,5-8,13,15H,1,3-4,9-10H2,(H,16,17)
InChIKeyCKBLGEMBCQWMBE-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.70
Rot. Bonds7

About 2-[2-(hydroxymethyl)phenyl]hept-6-enoic acid

2-[2-(hydroxymethyl)phenyl]hept-6-enoic acid (PubChem CID 10537648) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)phenyl]hept-6-enoic acid.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)phenyl]hept-6-enoic acid
PubChem CID10537648
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-[2-(hydroxymethyl)phenyl]hept-6-enoic acid
SMILESC=CCCCC(C(=O)O)c1ccccc1CO
InChIInChI=1S/C14H18O3/c1-2-3-4-9-13(14(16)17)12-8-6-5-7-11(12)10-15/h2,5-8,13,15H,1,3-4,9-10H2,(H,16,17)
InChIKeyCKBLGEMBCQWMBE-UHFFFAOYSA-N
XLogP2.70
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(2-ethylphenyl)hex-5-en-1-ol
CID 115804422
(2S)-2-phenylhex-5-enoic acid
CID 92982258
1-(2-ethylphenyl)hex-5-enylhydrazine
CID 105311405
5-chloro-2-[2-(hydroxymethyl)phenyl]pentanehydrazide
CID 66839637
7-hydroxy-2-(2-hydroxyphenyl)heptanoic acid
CID 140509835
2-naphthalen-1-yldodecanoic acid
CID 23333439
2-(7-hydroxy-2-oxochromen-3-yl)hept-6-enoic acid
CID 87647245
(2S,3R)-2,3-dihydroxy-1-phenyloct-7-en-1-one
CID 59086537
2-[2-(4-carboxybutyl)phenyl]pentanoic acid
CID 139936646
(1E)-N-hydroxy-2-phenylhept-6-enimidoyl bromide
CID 100965081
(2R)-2-hydroxyhept-6-enoic acid
CID 55302354
acetic acid;2-(2-phenylphenyl)-5-[3-phenylpropyl(prop-2-enyl)amino]pentanoic acid
CID 173433597

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)phenyl]hept-6-enoic acid?
The IUPAC name of 2-[2-(hydroxymethyl)phenyl]hept-6-enoic acid (CID 10537648) is 2-[2-(hydroxymethyl)phenyl]hept-6-enoic acid.
What is the SMILES notation for 2-[2-(hydroxymethyl)phenyl]hept-6-enoic acid?
The canonical SMILES for 2-[2-(hydroxymethyl)phenyl]hept-6-enoic acid is C=CCCCC(C(=O)O)c1ccccc1CO.
What is the InChIKey of 2-[2-(hydroxymethyl)phenyl]hept-6-enoic acid?
The InChIKey is CKBLGEMBCQWMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-3-4-9-13(14(16)17)12-8-6-5-7-11(12)10-15/h2,5-8,13,15H,1,3-4,9-10H2,(H,16,17).
What are the key properties of 2-[2-(hydroxymethyl)phenyl]hept-6-enoic acid?
2-[2-(hydroxymethyl)phenyl]hept-6-enoic acid has a molecular weight of 234.29 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)phenyl]hept-6-enoic acid is sourced from PubChem (CID 10537648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).