4-(hydroxymethyl)cyclohexane-1,1-diol

C7H14O3 — CID 91610292

IUPAC4-(hydroxymethyl)cyclohexane-1,1-diol
SMILESOCC1CCC(O)(O)CC1
InChIInChI=1S/C7H14O3/c8-5-6-1-3-7(9,10)4-2-6/h6,8-10H,1-5H2
InChIKeyFPTKFWZPKJPLPC-UHFFFAOYSA-N
MW146.19 g/mol
LogP-0.15
Rot. Bonds1

About 4-(hydroxymethyl)cyclohexane-1,1-diol

4-(hydroxymethyl)cyclohexane-1,1-diol (PubChem CID 91610292) has the molecular formula C7H14O3 and a molecular weight of 146.19 g/mol. Its IUPAC name is 4-(hydroxymethyl)cyclohexane-1,1-diol.

Molecular Properties

Compound Name4-(hydroxymethyl)cyclohexane-1,1-diol
PubChem CID91610292
Molecular FormulaC7H14O3
Molecular Weight146.19 g/mol
Exact Mass146.09
IUPAC Name4-(hydroxymethyl)cyclohexane-1,1-diol
SMILESOCC1CCC(O)(O)CC1
InChIInChI=1S/C7H14O3/c8-5-6-1-3-7(9,10)4-2-6/h6,8-10H,1-5H2
InChIKeyFPTKFWZPKJPLPC-UHFFFAOYSA-N
XLogP-0.15
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.19
LogP ≤ 5-0.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)cyclohexane-1,1-diol?
The IUPAC name of 4-(hydroxymethyl)cyclohexane-1,1-diol (CID 91610292) is 4-(hydroxymethyl)cyclohexane-1,1-diol.
What is the SMILES notation for 4-(hydroxymethyl)cyclohexane-1,1-diol?
The canonical SMILES for 4-(hydroxymethyl)cyclohexane-1,1-diol is OCC1CCC(O)(O)CC1.
What is the InChIKey of 4-(hydroxymethyl)cyclohexane-1,1-diol?
The InChIKey is FPTKFWZPKJPLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3/c8-5-6-1-3-7(9,10)4-2-6/h6,8-10H,1-5H2.
What are the key properties of 4-(hydroxymethyl)cyclohexane-1,1-diol?
4-(hydroxymethyl)cyclohexane-1,1-diol has a molecular weight of 146.19 g/mol, XLogP of -0.15, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)cyclohexane-1,1-diol is sourced from PubChem (CID 91610292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).