4-(hydroxymethyl)cyclohexan-1-one

C7H12O2 — CID 12892867

IUPAC4-(hydroxymethyl)cyclohexan-1-one
SMILESO=C1CCC(CO)CC1
InChIInChI=1S/C7H12O2/c8-5-6-1-3-7(9)4-2-6/h6,8H,1-5H2
InChIKeyKHMBXNKCMNGLKG-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.74
Rot. Bonds1

About 4-(hydroxymethyl)cyclohexan-1-one

4-(hydroxymethyl)cyclohexan-1-one (PubChem CID 12892867) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 4-(hydroxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-(hydroxymethyl)cyclohexan-1-one
PubChem CID12892867
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name4-(hydroxymethyl)cyclohexan-1-one
SMILESO=C1CCC(CO)CC1
InChIInChI=1S/C7H12O2/c8-5-6-1-3-7(9)4-2-6/h6,8H,1-5H2
InChIKeyKHMBXNKCMNGLKG-UHFFFAOYSA-N
XLogP0.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)cyclohexan-1-one?
The IUPAC name of 4-(hydroxymethyl)cyclohexan-1-one (CID 12892867) is 4-(hydroxymethyl)cyclohexan-1-one.
What is the SMILES notation for 4-(hydroxymethyl)cyclohexan-1-one?
The canonical SMILES for 4-(hydroxymethyl)cyclohexan-1-one is O=C1CCC(CO)CC1.
What is the InChIKey of 4-(hydroxymethyl)cyclohexan-1-one?
The InChIKey is KHMBXNKCMNGLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c8-5-6-1-3-7(9)4-2-6/h6,8H,1-5H2.
What are the key properties of 4-(hydroxymethyl)cyclohexan-1-one?
4-(hydroxymethyl)cyclohexan-1-one has a molecular weight of 128.17 g/mol, XLogP of 0.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)cyclohexan-1-one is sourced from PubChem (CID 12892867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).