3-(1-hydroxyheptyl)-2-(hydroxymethyl)phenol

C14H22O3 — CID 71767461

IUPAC3-(1-hydroxyheptyl)-2-(hydroxymethyl)phenol
SMILESCCCCCCC(O)c1cccc(O)c1CO
InChIInChI=1S/C14H22O3/c1-2-3-4-5-8-13(16)11-7-6-9-14(17)12(11)10-15/h6-7,9,13,15-17H,2-5,8,10H2,1H3
InChIKeyYFHSCNMWYNQDGC-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.89
Rot. Bonds7

About 3-(1-hydroxyheptyl)-2-(hydroxymethyl)phenol

3-(1-hydroxyheptyl)-2-(hydroxymethyl)phenol (PubChem CID 71767461) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-(1-hydroxyheptyl)-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name3-(1-hydroxyheptyl)-2-(hydroxymethyl)phenol
PubChem CID71767461
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name3-(1-hydroxyheptyl)-2-(hydroxymethyl)phenol
SMILESCCCCCCC(O)c1cccc(O)c1CO
InChIInChI=1S/C14H22O3/c1-2-3-4-5-8-13(16)11-7-6-9-14(17)12(11)10-15/h6-7,9,13,15-17H,2-5,8,10H2,1H3
InChIKeyYFHSCNMWYNQDGC-UHFFFAOYSA-N
XLogP2.89
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Thymol
CID 6989
Tert-Butylhydroquinone
CID 16043
Salicyl Alcohol
CID 5146
Carvacrol
CID 10364
3,4-Dimethylphenol
CID 7249
2,3-Dimethylphenol
CID 10687
Nonylphenol
CID 67296
CP-55940
CID 104895
Methylhydroquinone
CID 7253
CP 47497
CID 125835
Cannabicyclohexanol
CID 23986041
Phenylhydroquinone
CID 14116

Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxyheptyl)-2-(hydroxymethyl)phenol?
The IUPAC name of 3-(1-hydroxyheptyl)-2-(hydroxymethyl)phenol (CID 71767461) is 3-(1-hydroxyheptyl)-2-(hydroxymethyl)phenol.
What is the SMILES notation for 3-(1-hydroxyheptyl)-2-(hydroxymethyl)phenol?
The canonical SMILES for 3-(1-hydroxyheptyl)-2-(hydroxymethyl)phenol is CCCCCCC(O)c1cccc(O)c1CO.
What is the InChIKey of 3-(1-hydroxyheptyl)-2-(hydroxymethyl)phenol?
The InChIKey is YFHSCNMWYNQDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-2-3-4-5-8-13(16)11-7-6-9-14(17)12(11)10-15/h6-7,9,13,15-17H,2-5,8,10H2,1H3.
What are the key properties of 3-(1-hydroxyheptyl)-2-(hydroxymethyl)phenol?
3-(1-hydroxyheptyl)-2-(hydroxymethyl)phenol has a molecular weight of 238.33 g/mol, XLogP of 2.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxyheptyl)-2-(hydroxymethyl)phenol is sourced from PubChem (CID 71767461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).