2-propan-2-ylidenecyclohexan-1-one

C9H14O — CID 26252

IUPAC2-propan-2-ylidenecyclohexan-1-one
SMILESCC(C)=C1CCCCC1=O
InChIInChI=1S/C9H14O/c1-7(2)8-5-3-4-6-9(8)10/h3-6H2,1-2H3
InChIKeyMMTBDIDPDFBJIC-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.47
Rot. Bonds

About 2-propan-2-ylidenecyclohexan-1-one

2-propan-2-ylidenecyclohexan-1-one (PubChem CID 26252) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 2-propan-2-ylidenecyclohexan-1-one.

Molecular Properties

Compound Name2-propan-2-ylidenecyclohexan-1-one
PubChem CID26252
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name2-propan-2-ylidenecyclohexan-1-one
SMILESCC(C)=C1CCCCC1=O
InChIInChI=1S/C9H14O/c1-7(2)8-5-3-4-6-9(8)10/h3-6H2,1-2H3
InChIKeyMMTBDIDPDFBJIC-UHFFFAOYSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylidenecyclohexan-1-one?
The IUPAC name of 2-propan-2-ylidenecyclohexan-1-one (CID 26252) is 2-propan-2-ylidenecyclohexan-1-one.
What is the SMILES notation for 2-propan-2-ylidenecyclohexan-1-one?
The canonical SMILES for 2-propan-2-ylidenecyclohexan-1-one is CC(C)=C1CCCCC1=O.
What is the InChIKey of 2-propan-2-ylidenecyclohexan-1-one?
The InChIKey is MMTBDIDPDFBJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-7(2)8-5-3-4-6-9(8)10/h3-6H2,1-2H3.
What are the key properties of 2-propan-2-ylidenecyclohexan-1-one?
2-propan-2-ylidenecyclohexan-1-one has a molecular weight of 138.21 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylidenecyclohexan-1-one is sourced from PubChem (CID 26252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).