4-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylcyclopent-2-en-1-one

C11H16O3 — CID 121224286

IUPAC4-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylcyclopent-2-en-1-one
SMILESCC1=CC(=O)CC1CCC1OCCO1
InChIInChI=1S/C11H16O3/c1-8-6-10(12)7-9(8)2-3-11-13-4-5-14-11/h6,9,11H,2-5,7H2,1H3
InChIKeyPXPPJRXIXVIBOE-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.67
Rot. Bonds3

About 4-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylcyclopent-2-en-1-one

4-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylcyclopent-2-en-1-one (PubChem CID 121224286) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 4-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name4-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylcyclopent-2-en-1-one
PubChem CID121224286
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name4-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylcyclopent-2-en-1-one
SMILESCC1=CC(=O)CC1CCC1OCCO1
InChIInChI=1S/C11H16O3/c1-8-6-10(12)7-9(8)2-3-11-13-4-5-14-11/h6,9,11H,2-5,7H2,1H3
InChIKeyPXPPJRXIXVIBOE-UHFFFAOYSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylcyclopent-2-en-1-one?
The IUPAC name of 4-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylcyclopent-2-en-1-one (CID 121224286) is 4-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylcyclopent-2-en-1-one.
What is the SMILES notation for 4-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylcyclopent-2-en-1-one?
The canonical SMILES for 4-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylcyclopent-2-en-1-one is CC1=CC(=O)CC1CCC1OCCO1.
What is the InChIKey of 4-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylcyclopent-2-en-1-one?
The InChIKey is PXPPJRXIXVIBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8-6-10(12)7-9(8)2-3-11-13-4-5-14-11/h6,9,11H,2-5,7H2,1H3.
What are the key properties of 4-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylcyclopent-2-en-1-one?
4-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylcyclopent-2-en-1-one has a molecular weight of 196.25 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxolan-2-yl)ethyl]-3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 121224286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).