4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one

C7H12O3 — CID 70093342

IUPAC4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one
SMILESO=C1CCC(O)(CO)CC1
InChIInChI=1S/C7H12O3/c8-5-7(10)3-1-6(9)2-4-7/h8,10H,1-5H2
InChIKeyJHUVKIXGKBDMKZ-UHFFFAOYSA-N
MW144.17 g/mol
LogP-0.15
Rot. Bonds1

About 4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one

4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one (PubChem CID 70093342) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one
PubChem CID70093342
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one
SMILESO=C1CCC(O)(CO)CC1
InChIInChI=1S/C7H12O3/c8-5-7(10)3-1-6(9)2-4-7/h8,10H,1-5H2
InChIKeyJHUVKIXGKBDMKZ-UHFFFAOYSA-N
XLogP-0.15
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one?
The IUPAC name of 4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one (CID 70093342) is 4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one.
What is the SMILES notation for 4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one?
The canonical SMILES for 4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one is O=C1CCC(O)(CO)CC1.
What is the InChIKey of 4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one?
The InChIKey is JHUVKIXGKBDMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c8-5-7(10)3-1-6(9)2-4-7/h8,10H,1-5H2.
What are the key properties of 4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one?
4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one has a molecular weight of 144.17 g/mol, XLogP of -0.15, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-(hydroxymethyl)cyclohexan-1-one is sourced from PubChem (CID 70093342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).