3-methylcyclopent-2-en-1-one

C12H16O2 — CID 162114643

IUPAC3-methylcyclopent-2-en-1-one
SMILESCC1=CC(=O)CC1.CC1=CC(=O)CC1
InChIInChI=1S/2C6H8O/c2*1-5-2-3-6(7)4-5/h2*4H,2-3H2,1H3
InChIKeyZGPKIDCEVSNDKZ-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.59
Rot. Bonds

About 3-methylcyclopent-2-en-1-one

3-methylcyclopent-2-en-1-one (PubChem CID 162114643) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-methylcyclopent-2-en-1-one.

Molecular Properties

Compound Name3-methylcyclopent-2-en-1-one
PubChem CID162114643
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-methylcyclopent-2-en-1-one
SMILESCC1=CC(=O)CC1.CC1=CC(=O)CC1
InChIInChI=1S/2C6H8O/c2*1-5-2-3-6(7)4-5/h2*4H,2-3H2,1H3
InChIKeyZGPKIDCEVSNDKZ-UHFFFAOYSA-N
XLogP2.59
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methylcyclopent-2-en-1-one?
The IUPAC name of 3-methylcyclopent-2-en-1-one (CID 162114643) is 3-methylcyclopent-2-en-1-one.
What is the SMILES notation for 3-methylcyclopent-2-en-1-one?
The canonical SMILES for 3-methylcyclopent-2-en-1-one is CC1=CC(=O)CC1.CC1=CC(=O)CC1.
What is the InChIKey of 3-methylcyclopent-2-en-1-one?
The InChIKey is ZGPKIDCEVSNDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8O/c2*1-5-2-3-6(7)4-5/h2*4H,2-3H2,1H3.
What are the key properties of 3-methylcyclopent-2-en-1-one?
3-methylcyclopent-2-en-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcyclopent-2-en-1-one is sourced from PubChem (CID 162114643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).