2-[2-(1-oxopropan-2-yl)cyclopent-3-en-1-yl]propanal

C11H16O2 — CID 123828954

IUPAC2-[2-(1-oxopropan-2-yl)cyclopent-3-en-1-yl]propanal
SMILESCC(C=O)C1C=CCC1C(C)C=O
InChIInChI=1S/C11H16O2/c1-8(6-12)10-4-3-5-11(10)9(2)7-13/h3-4,6-11H,5H2,1-2H3
InChIKeyZQRXNZOAKZMDOG-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.85
Rot. Bonds4

About 2-[2-(1-oxopropan-2-yl)cyclopent-3-en-1-yl]propanal

2-[2-(1-oxopropan-2-yl)cyclopent-3-en-1-yl]propanal (PubChem CID 123828954) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-[2-(1-oxopropan-2-yl)cyclopent-3-en-1-yl]propanal.

Molecular Properties

Compound Name2-[2-(1-oxopropan-2-yl)cyclopent-3-en-1-yl]propanal
PubChem CID123828954
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2-[2-(1-oxopropan-2-yl)cyclopent-3-en-1-yl]propanal
SMILESCC(C=O)C1C=CCC1C(C)C=O
InChIInChI=1S/C11H16O2/c1-8(6-12)10-4-3-5-11(10)9(2)7-13/h3-4,6-11H,5H2,1-2H3
InChIKeyZQRXNZOAKZMDOG-UHFFFAOYSA-N
XLogP1.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-oxopropan-2-yl)cyclopent-3-en-1-yl]propanal?
The IUPAC name of 2-[2-(1-oxopropan-2-yl)cyclopent-3-en-1-yl]propanal (CID 123828954) is 2-[2-(1-oxopropan-2-yl)cyclopent-3-en-1-yl]propanal.
What is the SMILES notation for 2-[2-(1-oxopropan-2-yl)cyclopent-3-en-1-yl]propanal?
The canonical SMILES for 2-[2-(1-oxopropan-2-yl)cyclopent-3-en-1-yl]propanal is CC(C=O)C1C=CCC1C(C)C=O.
What is the InChIKey of 2-[2-(1-oxopropan-2-yl)cyclopent-3-en-1-yl]propanal?
The InChIKey is ZQRXNZOAKZMDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-8(6-12)10-4-3-5-11(10)9(2)7-13/h3-4,6-11H,5H2,1-2H3.
What are the key properties of 2-[2-(1-oxopropan-2-yl)cyclopent-3-en-1-yl]propanal?
2-[2-(1-oxopropan-2-yl)cyclopent-3-en-1-yl]propanal has a molecular weight of 180.25 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-oxopropan-2-yl)cyclopent-3-en-1-yl]propanal is sourced from PubChem (CID 123828954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).