4-acetylcyclohex-3-ene-1-carbaldehyde

C9H12O2 — CID 13170150

IUPAC4-acetylcyclohex-3-ene-1-carbaldehyde
SMILESCC(=O)C1=CCC(C=O)CC1
InChIInChI=1S/C9H12O2/c1-7(11)9-4-2-8(6-10)3-5-9/h4,6,8H,2-3,5H2,1H3
InChIKeyOQZQLYJZRUCCTJ-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.50
Rot. Bonds2

About 4-acetylcyclohex-3-ene-1-carbaldehyde

4-acetylcyclohex-3-ene-1-carbaldehyde (PubChem CID 13170150) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 4-acetylcyclohex-3-ene-1-carbaldehyde.

Molecular Properties

Compound Name4-acetylcyclohex-3-ene-1-carbaldehyde
PubChem CID13170150
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name4-acetylcyclohex-3-ene-1-carbaldehyde
SMILESCC(=O)C1=CCC(C=O)CC1
InChIInChI=1S/C9H12O2/c1-7(11)9-4-2-8(6-10)3-5-9/h4,6,8H,2-3,5H2,1H3
InChIKeyOQZQLYJZRUCCTJ-UHFFFAOYSA-N
XLogP1.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-acetylcyclohex-3-ene-1-carbaldehyde?
The IUPAC name of 4-acetylcyclohex-3-ene-1-carbaldehyde (CID 13170150) is 4-acetylcyclohex-3-ene-1-carbaldehyde.
What is the SMILES notation for 4-acetylcyclohex-3-ene-1-carbaldehyde?
The canonical SMILES for 4-acetylcyclohex-3-ene-1-carbaldehyde is CC(=O)C1=CCC(C=O)CC1.
What is the InChIKey of 4-acetylcyclohex-3-ene-1-carbaldehyde?
The InChIKey is OQZQLYJZRUCCTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-7(11)9-4-2-8(6-10)3-5-9/h4,6,8H,2-3,5H2,1H3.
What are the key properties of 4-acetylcyclohex-3-ene-1-carbaldehyde?
4-acetylcyclohex-3-ene-1-carbaldehyde has a molecular weight of 152.19 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetylcyclohex-3-ene-1-carbaldehyde is sourced from PubChem (CID 13170150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).