3-methyl-2-(3-oxocyclopentyl)but-2-enal

C10H14O2 — CID 15664373

IUPAC3-methyl-2-(3-oxocyclopentyl)but-2-enal
SMILESCC(C)=C(C=O)C1CCC(=O)C1
InChIInChI=1S/C10H14O2/c1-7(2)10(6-11)8-3-4-9(12)5-8/h6,8H,3-5H2,1-2H3
InChIKeyDGECBFFTIOQJOI-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.89
Rot. Bonds2

About 3-methyl-2-(3-oxocyclopentyl)but-2-enal

3-methyl-2-(3-oxocyclopentyl)but-2-enal (PubChem CID 15664373) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-methyl-2-(3-oxocyclopentyl)but-2-enal.

Molecular Properties

Compound Name3-methyl-2-(3-oxocyclopentyl)but-2-enal
PubChem CID15664373
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3-methyl-2-(3-oxocyclopentyl)but-2-enal
SMILESCC(C)=C(C=O)C1CCC(=O)C1
InChIInChI=1S/C10H14O2/c1-7(2)10(6-11)8-3-4-9(12)5-8/h6,8H,3-5H2,1-2H3
InChIKeyDGECBFFTIOQJOI-UHFFFAOYSA-N
XLogP1.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.89
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-methyl-2-(3-oxocyclopentyl)but-2-enal?
The IUPAC name of 3-methyl-2-(3-oxocyclopentyl)but-2-enal (CID 15664373) is 3-methyl-2-(3-oxocyclopentyl)but-2-enal.
What is the SMILES notation for 3-methyl-2-(3-oxocyclopentyl)but-2-enal?
The canonical SMILES for 3-methyl-2-(3-oxocyclopentyl)but-2-enal is CC(C)=C(C=O)C1CCC(=O)C1.
What is the InChIKey of 3-methyl-2-(3-oxocyclopentyl)but-2-enal?
The InChIKey is DGECBFFTIOQJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-7(2)10(6-11)8-3-4-9(12)5-8/h6,8H,3-5H2,1-2H3.
What are the key properties of 3-methyl-2-(3-oxocyclopentyl)but-2-enal?
3-methyl-2-(3-oxocyclopentyl)but-2-enal has a molecular weight of 166.22 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-oxocyclopentyl)but-2-enal is sourced from PubChem (CID 15664373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).