4-oxo-5-(1,2,2-trimethylcyclopentyl)pent-2-enal

C13H20O2 — CID 87764980

IUPAC4-oxo-5-(1,2,2-trimethylcyclopentyl)pent-2-enal
SMILESCC1(C)CCCC1(C)CC(=O)C=CC=O
InChIInChI=1S/C13H20O2/c1-12(2)7-5-8-13(12,3)10-11(15)6-4-9-14/h4,6,9H,5,7-8,10H2,1-3H3
InChIKeyLMQFIQVUCSOSBN-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.92
Rot. Bonds4

About 4-oxo-5-(1,2,2-trimethylcyclopentyl)pent-2-enal

4-oxo-5-(1,2,2-trimethylcyclopentyl)pent-2-enal (PubChem CID 87764980) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-oxo-5-(1,2,2-trimethylcyclopentyl)pent-2-enal.

Molecular Properties

Compound Name4-oxo-5-(1,2,2-trimethylcyclopentyl)pent-2-enal
PubChem CID87764980
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4-oxo-5-(1,2,2-trimethylcyclopentyl)pent-2-enal
SMILESCC1(C)CCCC1(C)CC(=O)C=CC=O
InChIInChI=1S/C13H20O2/c1-12(2)7-5-8-13(12,3)10-11(15)6-4-9-14/h4,6,9H,5,7-8,10H2,1-3H3
InChIKeyLMQFIQVUCSOSBN-UHFFFAOYSA-N
XLogP2.92
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.92
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'}

Analyze 4-oxo-5-(1,2,2-trimethylcyclopentyl)pent-2-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-(1,2,2-trimethylcyclopentyl)pent-2-enal?
The IUPAC name of 4-oxo-5-(1,2,2-trimethylcyclopentyl)pent-2-enal (CID 87764980) is 4-oxo-5-(1,2,2-trimethylcyclopentyl)pent-2-enal.
What is the SMILES notation for 4-oxo-5-(1,2,2-trimethylcyclopentyl)pent-2-enal?
The canonical SMILES for 4-oxo-5-(1,2,2-trimethylcyclopentyl)pent-2-enal is CC1(C)CCCC1(C)CC(=O)C=CC=O.
What is the InChIKey of 4-oxo-5-(1,2,2-trimethylcyclopentyl)pent-2-enal?
The InChIKey is LMQFIQVUCSOSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-12(2)7-5-8-13(12,3)10-11(15)6-4-9-14/h4,6,9H,5,7-8,10H2,1-3H3.
What are the key properties of 4-oxo-5-(1,2,2-trimethylcyclopentyl)pent-2-enal?
4-oxo-5-(1,2,2-trimethylcyclopentyl)pent-2-enal has a molecular weight of 208.30 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-(1,2,2-trimethylcyclopentyl)pent-2-enal is sourced from PubChem (CID 87764980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).