1-[1-(hydroxymethyl)cyclohexyl]hexane-1,6-diol

C13H26O3 — CID 70040303

IUPAC1-[1-(hydroxymethyl)cyclohexyl]hexane-1,6-diol
SMILESOCCCCCC(O)C1(CO)CCCCC1
InChIInChI=1S/C13H26O3/c14-10-6-1-3-7-12(16)13(11-15)8-4-2-5-9-13/h12,14-16H,1-11H2
InChIKeyPYLFXNRIWZQITK-UHFFFAOYSA-N
MW230.35 g/mol
LogP1.84
Rot. Bonds7

About 1-[1-(hydroxymethyl)cyclohexyl]hexane-1,6-diol

1-[1-(hydroxymethyl)cyclohexyl]hexane-1,6-diol (PubChem CID 70040303) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 1-[1-(hydroxymethyl)cyclohexyl]hexane-1,6-diol.

Molecular Properties

Compound Name1-[1-(hydroxymethyl)cyclohexyl]hexane-1,6-diol
PubChem CID70040303
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name1-[1-(hydroxymethyl)cyclohexyl]hexane-1,6-diol
SMILESOCCCCCC(O)C1(CO)CCCCC1
InChIInChI=1S/C13H26O3/c14-10-6-1-3-7-12(16)13(11-15)8-4-2-5-9-13/h12,14-16H,1-11H2
InChIKeyPYLFXNRIWZQITK-UHFFFAOYSA-N
XLogP1.84
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[1-(hydroxymethyl)cyclohexyl]hexane-1,6-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(hydroxymethyl)cyclohexyl]hexane-1,6-diol?
The IUPAC name of 1-[1-(hydroxymethyl)cyclohexyl]hexane-1,6-diol (CID 70040303) is 1-[1-(hydroxymethyl)cyclohexyl]hexane-1,6-diol.
What is the SMILES notation for 1-[1-(hydroxymethyl)cyclohexyl]hexane-1,6-diol?
The canonical SMILES for 1-[1-(hydroxymethyl)cyclohexyl]hexane-1,6-diol is OCCCCCC(O)C1(CO)CCCCC1.
What is the InChIKey of 1-[1-(hydroxymethyl)cyclohexyl]hexane-1,6-diol?
The InChIKey is PYLFXNRIWZQITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c14-10-6-1-3-7-12(16)13(11-15)8-4-2-5-9-13/h12,14-16H,1-11H2.
What are the key properties of 1-[1-(hydroxymethyl)cyclohexyl]hexane-1,6-diol?
1-[1-(hydroxymethyl)cyclohexyl]hexane-1,6-diol has a molecular weight of 230.35 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(hydroxymethyl)cyclohexyl]hexane-1,6-diol is sourced from PubChem (CID 70040303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).