2-acetyl-2-(3-oxobutyl)cyclohexan-1-one

C12H18O3 — CID 11106630

IUPAC2-acetyl-2-(3-oxobutyl)cyclohexan-1-one
SMILESCC(=O)CCC1(C(C)=O)CCCCC1=O
InChIInChI=1S/C12H18O3/c1-9(13)6-8-12(10(2)14)7-4-3-5-11(12)15/h3-8H2,1-2H3
InChIKeyOAVJQSVKXVRMSR-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.07
Rot. Bonds4

About 2-acetyl-2-(3-oxobutyl)cyclohexan-1-one

2-acetyl-2-(3-oxobutyl)cyclohexan-1-one (PubChem CID 11106630) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-acetyl-2-(3-oxobutyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-acetyl-2-(3-oxobutyl)cyclohexan-1-one
PubChem CID11106630
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-acetyl-2-(3-oxobutyl)cyclohexan-1-one
SMILESCC(=O)CCC1(C(C)=O)CCCCC1=O
InChIInChI=1S/C12H18O3/c1-9(13)6-8-12(10(2)14)7-4-3-5-11(12)15/h3-8H2,1-2H3
InChIKeyOAVJQSVKXVRMSR-UHFFFAOYSA-N
XLogP2.07
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-(3-oxobutyl)cyclohexan-1-one?
The IUPAC name of 2-acetyl-2-(3-oxobutyl)cyclohexan-1-one (CID 11106630) is 2-acetyl-2-(3-oxobutyl)cyclohexan-1-one.
What is the SMILES notation for 2-acetyl-2-(3-oxobutyl)cyclohexan-1-one?
The canonical SMILES for 2-acetyl-2-(3-oxobutyl)cyclohexan-1-one is CC(=O)CCC1(C(C)=O)CCCCC1=O.
What is the InChIKey of 2-acetyl-2-(3-oxobutyl)cyclohexan-1-one?
The InChIKey is OAVJQSVKXVRMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(13)6-8-12(10(2)14)7-4-3-5-11(12)15/h3-8H2,1-2H3.
What are the key properties of 2-acetyl-2-(3-oxobutyl)cyclohexan-1-one?
2-acetyl-2-(3-oxobutyl)cyclohexan-1-one has a molecular weight of 210.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-(3-oxobutyl)cyclohexan-1-one is sourced from PubChem (CID 11106630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).