2-(3,3-diethoxypropyl)-3-methylcyclopent-2-en-1-one

C13H22O3 — CID 58101235

IUPAC2-(3,3-diethoxypropyl)-3-methylcyclopent-2-en-1-one
SMILESCCOC(CCC1=C(C)CCC1=O)OCC
InChIInChI=1S/C13H22O3/c1-4-15-13(16-5-2)9-7-11-10(3)6-8-12(11)14/h13H,4-9H2,1-3H3
InChIKeyPHXPIEKFCRCVSR-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.85
Rot. Bonds7

About 2-(3,3-diethoxypropyl)-3-methylcyclopent-2-en-1-one

2-(3,3-diethoxypropyl)-3-methylcyclopent-2-en-1-one (PubChem CID 58101235) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 2-(3,3-diethoxypropyl)-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name2-(3,3-diethoxypropyl)-3-methylcyclopent-2-en-1-one
PubChem CID58101235
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name2-(3,3-diethoxypropyl)-3-methylcyclopent-2-en-1-one
SMILESCCOC(CCC1=C(C)CCC1=O)OCC
InChIInChI=1S/C13H22O3/c1-4-15-13(16-5-2)9-7-11-10(3)6-8-12(11)14/h13H,4-9H2,1-3H3
InChIKeyPHXPIEKFCRCVSR-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-diethoxypropyl)-3-methylcyclopent-2-en-1-one?
The IUPAC name of 2-(3,3-diethoxypropyl)-3-methylcyclopent-2-en-1-one (CID 58101235) is 2-(3,3-diethoxypropyl)-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for 2-(3,3-diethoxypropyl)-3-methylcyclopent-2-en-1-one?
The canonical SMILES for 2-(3,3-diethoxypropyl)-3-methylcyclopent-2-en-1-one is CCOC(CCC1=C(C)CCC1=O)OCC.
What is the InChIKey of 2-(3,3-diethoxypropyl)-3-methylcyclopent-2-en-1-one?
The InChIKey is PHXPIEKFCRCVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-15-13(16-5-2)9-7-11-10(3)6-8-12(11)14/h13H,4-9H2,1-3H3.
What are the key properties of 2-(3,3-diethoxypropyl)-3-methylcyclopent-2-en-1-one?
2-(3,3-diethoxypropyl)-3-methylcyclopent-2-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-diethoxypropyl)-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 58101235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).