3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2-(hydroxymethyl)phenol

C14H16O2 — CID 56652490

IUPAC3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2-(hydroxymethyl)phenol
SMILESC/C=C/C=C/C=C/c1cccc(O)c1CO
InChIInChI=1S/C14H16O2/c1-2-3-4-5-6-8-12-9-7-10-14(16)13(12)11-15/h2-10,15-16H,11H2,1H3/b3-2+,5-4+,8-6+
InChIKeyRAPRHPMLRKUIJH-KHSJKHEISA-N
MW216.28 g/mol
LogP3.03
Rot. Bonds4

About 3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2-(hydroxymethyl)phenol

3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2-(hydroxymethyl)phenol (PubChem CID 56652490) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2-(hydroxymethyl)phenol
PubChem CID56652490
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2-(hydroxymethyl)phenol
SMILESC/C=C/C=C/C=C/c1cccc(O)c1CO
InChIInChI=1S/C14H16O2/c1-2-3-4-5-6-8-12-9-7-10-14(16)13(12)11-15/h2-10,15-16H,11H2,1H3/b3-2+,5-4+,8-6+
InChIKeyRAPRHPMLRKUIJH-KHSJKHEISA-N
XLogP3.03
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Thymol
CID 6989
Tert-Butylhydroquinone
CID 16043
1-Naphthol
CID 7005
Salicyl Alcohol
CID 5146
Tyrosol
CID 10393
2,5-Dimethylphenol
CID 7267
Carvacrol
CID 10364
2-Ethylphenol
CID 6997
3,4-Dimethylphenol
CID 7249
2,3-Dimethylphenol
CID 10687
3-Ethylphenol
CID 12101
Nonylphenol
CID 67296

Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2-(hydroxymethyl)phenol (CID 56652490) is 3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2-(hydroxymethyl)phenol is C/C=C/C=C/C=C/c1cccc(O)c1CO.
What is the InChIKey of 3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2-(hydroxymethyl)phenol?
The InChIKey is RAPRHPMLRKUIJH-KHSJKHEISA-N. The full InChI is InChI=1S/C14H16O2/c1-2-3-4-5-6-8-12-9-7-10-14(16)13(12)11-15/h2-10,15-16H,11H2,1H3/b3-2+,5-4+,8-6+.
What are the key properties of 3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2-(hydroxymethyl)phenol?
3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2-(hydroxymethyl)phenol has a molecular weight of 216.28 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 56652490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).