4-acetyl-4-prop-1-en-2-ylcyclohexan-1-one

C11H16O2 — CID 12560161

IUPAC4-acetyl-4-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)C1(C(C)=O)CCC(=O)CC1
InChIInChI=1S/C11H16O2/c1-8(2)11(9(3)12)6-4-10(13)5-7-11/h1,4-7H2,2-3H3
InChIKeyRXQJWQHKIPGKHS-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.28
Rot. Bonds2

About 4-acetyl-4-prop-1-en-2-ylcyclohexan-1-one

4-acetyl-4-prop-1-en-2-ylcyclohexan-1-one (PubChem CID 12560161) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-acetyl-4-prop-1-en-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name4-acetyl-4-prop-1-en-2-ylcyclohexan-1-one
PubChem CID12560161
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4-acetyl-4-prop-1-en-2-ylcyclohexan-1-one
SMILESC=C(C)C1(C(C)=O)CCC(=O)CC1
InChIInChI=1S/C11H16O2/c1-8(2)11(9(3)12)6-4-10(13)5-7-11/h1,4-7H2,2-3H3
InChIKeyRXQJWQHKIPGKHS-UHFFFAOYSA-N
XLogP2.28
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-4-prop-1-en-2-ylcyclohexan-1-one?
The IUPAC name of 4-acetyl-4-prop-1-en-2-ylcyclohexan-1-one (CID 12560161) is 4-acetyl-4-prop-1-en-2-ylcyclohexan-1-one.
What is the SMILES notation for 4-acetyl-4-prop-1-en-2-ylcyclohexan-1-one?
The canonical SMILES for 4-acetyl-4-prop-1-en-2-ylcyclohexan-1-one is C=C(C)C1(C(C)=O)CCC(=O)CC1.
What is the InChIKey of 4-acetyl-4-prop-1-en-2-ylcyclohexan-1-one?
The InChIKey is RXQJWQHKIPGKHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(2)11(9(3)12)6-4-10(13)5-7-11/h1,4-7H2,2-3H3.
What are the key properties of 4-acetyl-4-prop-1-en-2-ylcyclohexan-1-one?
4-acetyl-4-prop-1-en-2-ylcyclohexan-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-4-prop-1-en-2-ylcyclohexan-1-one is sourced from PubChem (CID 12560161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).