3-oxo-4-propan-2-ylidenecyclohexene-1-carbaldehyde

C10H12O2 — CID 15934363

IUPAC3-oxo-4-propan-2-ylidenecyclohexene-1-carbaldehyde
SMILESCC(C)=C1CCC(C=O)=CC1=O
InChIInChI=1S/C10H12O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-6H,3-4H2,1-2H3
InChIKeyADHRJSOSGLTQNA-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.81
Rot. Bonds1

About 3-oxo-4-propan-2-ylidenecyclohexene-1-carbaldehyde

3-oxo-4-propan-2-ylidenecyclohexene-1-carbaldehyde (PubChem CID 15934363) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3-oxo-4-propan-2-ylidenecyclohexene-1-carbaldehyde.

Molecular Properties

Compound Name3-oxo-4-propan-2-ylidenecyclohexene-1-carbaldehyde
PubChem CID15934363
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name3-oxo-4-propan-2-ylidenecyclohexene-1-carbaldehyde
SMILESCC(C)=C1CCC(C=O)=CC1=O
InChIInChI=1S/C10H12O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-6H,3-4H2,1-2H3
InChIKeyADHRJSOSGLTQNA-UHFFFAOYSA-N
XLogP1.81
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-4-propan-2-ylidenecyclohexene-1-carbaldehyde?
The IUPAC name of 3-oxo-4-propan-2-ylidenecyclohexene-1-carbaldehyde (CID 15934363) is 3-oxo-4-propan-2-ylidenecyclohexene-1-carbaldehyde.
What is the SMILES notation for 3-oxo-4-propan-2-ylidenecyclohexene-1-carbaldehyde?
The canonical SMILES for 3-oxo-4-propan-2-ylidenecyclohexene-1-carbaldehyde is CC(C)=C1CCC(C=O)=CC1=O.
What is the InChIKey of 3-oxo-4-propan-2-ylidenecyclohexene-1-carbaldehyde?
The InChIKey is ADHRJSOSGLTQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-7(2)9-4-3-8(6-11)5-10(9)12/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-oxo-4-propan-2-ylidenecyclohexene-1-carbaldehyde?
3-oxo-4-propan-2-ylidenecyclohexene-1-carbaldehyde has a molecular weight of 164.20 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4-propan-2-ylidenecyclohexene-1-carbaldehyde is sourced from PubChem (CID 15934363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).