3-acetyl-3-(cyclohexylmethyl)oxolan-2-one

C13H20O3 — CID 103343584

IUPAC3-acetyl-3-(cyclohexylmethyl)oxolan-2-one
SMILESCC(=O)C1(CC2CCCCC2)CCOC1=O
InChIInChI=1S/C13H20O3/c1-10(14)13(7-8-16-12(13)15)9-11-5-3-2-4-6-11/h11H,2-9H2,1H3
InChIKeyUYEBJORDHKTBTN-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.48
Rot. Bonds3

About 3-acetyl-3-(cyclohexylmethyl)oxolan-2-one

3-acetyl-3-(cyclohexylmethyl)oxolan-2-one (PubChem CID 103343584) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-acetyl-3-(cyclohexylmethyl)oxolan-2-one.

Molecular Properties

Compound Name3-acetyl-3-(cyclohexylmethyl)oxolan-2-one
PubChem CID103343584
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-acetyl-3-(cyclohexylmethyl)oxolan-2-one
SMILESCC(=O)C1(CC2CCCCC2)CCOC1=O
InChIInChI=1S/C13H20O3/c1-10(14)13(7-8-16-12(13)15)9-11-5-3-2-4-6-11/h11H,2-9H2,1H3
InChIKeyUYEBJORDHKTBTN-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-acetyl-3-(2-bicyclo[2.2.1]heptanylmethyl)oxolan-2-one
CID 103343809
3-acetyl-3-(furan-2-ylmethyl)oxolan-2-one
CID 103343694
3-acetyl-3-[(2-fluorophenyl)methyl]oxolan-2-one
CID 103343579
diethyl 2-[2-(3-acetyl-2-oxooxolan-3-yl)ethyl]propanedioate
CID 11120594
3-acetyl-3-[(5-bromo-3-pyridinyl)methyl]oxolan-2-one
CID 103343750
3-acetyl-3-chloro(2,3-13C2)oxolan-2-one
CID 169432612
3-acetyl-3-(quinolin-8-ylmethyl)oxolan-2-one
CID 103343585
2-cyclohexyl-1-[1-(2-methylpropyl)cyclopentyl]ethanone
CID 114967627
1-cyclohexadecylpropan-2-one
CID 175123721
3-(2-cyclopentylacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10082966
[2-(cyclohexylmethyl)oxan-2-yl]silane
CID 123591817
[2-(cyclopentadecylmethyl)oxan-2-yl]silane
CID 175099799

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-3-(cyclohexylmethyl)oxolan-2-one?
The IUPAC name of 3-acetyl-3-(cyclohexylmethyl)oxolan-2-one (CID 103343584) is 3-acetyl-3-(cyclohexylmethyl)oxolan-2-one.
What is the SMILES notation for 3-acetyl-3-(cyclohexylmethyl)oxolan-2-one?
The canonical SMILES for 3-acetyl-3-(cyclohexylmethyl)oxolan-2-one is CC(=O)C1(CC2CCCCC2)CCOC1=O.
What is the InChIKey of 3-acetyl-3-(cyclohexylmethyl)oxolan-2-one?
The InChIKey is UYEBJORDHKTBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-10(14)13(7-8-16-12(13)15)9-11-5-3-2-4-6-11/h11H,2-9H2,1H3.
What are the key properties of 3-acetyl-3-(cyclohexylmethyl)oxolan-2-one?
3-acetyl-3-(cyclohexylmethyl)oxolan-2-one has a molecular weight of 224.30 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-3-(cyclohexylmethyl)oxolan-2-one is sourced from PubChem (CID 103343584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).