3-methyl-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-2H-pyran-5-one

C13H16O3 — CID 143279251

IUPAC3-methyl-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-2H-pyran-5-one
SMILESCC1=C(CC2=C(C)COCC2=O)C(=O)CC1
InChIInChI=1S/C13H16O3/c1-8-3-4-12(14)10(8)5-11-9(2)6-16-7-13(11)15/h3-7H2,1-2H3
InChIKeyKYONYMCMFMADRP-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.97
Rot. Bonds2

About 3-methyl-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-2H-pyran-5-one

3-methyl-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-2H-pyran-5-one (PubChem CID 143279251) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-methyl-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-2H-pyran-5-one.

Molecular Properties

Compound Name3-methyl-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-2H-pyran-5-one
PubChem CID143279251
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-methyl-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-2H-pyran-5-one
SMILESCC1=C(CC2=C(C)COCC2=O)C(=O)CC1
InChIInChI=1S/C13H16O3/c1-8-3-4-12(14)10(8)5-11-9(2)6-16-7-13(11)15/h3-7H2,1-2H3
InChIKeyKYONYMCMFMADRP-UHFFFAOYSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Ethoxy-2,3,4,5,6,7-hexahydro-1H-inden-1-one
CID 45091292
3-(Methoxymethyl)-2-pentylcyclopent-2-en-1-one
CID 22184374
4,5-Dipentylfuran-3-one
CID 68830976
3,4-dimethyl-6-pentyl-2H-pyran-5-one
CID 69345598
6-hexyl-3,4-dimethyl-2H-pyran-5-one
CID 69345871
6-butyl-3,4-dimethyl-2H-pyran-5-one
CID 69346729
4-Methyl-3-oxabicyclo[4.2.0]oct-1(6)-en-5-one
CID 91519459
(2R)-2-ethoxy-2,3,4,5,6,7-hexahydroinden-1-one
CID 93502213

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-2H-pyran-5-one?
The IUPAC name of 3-methyl-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-2H-pyran-5-one (CID 143279251) is 3-methyl-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-2H-pyran-5-one.
What is the SMILES notation for 3-methyl-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-2H-pyran-5-one?
The canonical SMILES for 3-methyl-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-2H-pyran-5-one is CC1=C(CC2=C(C)COCC2=O)C(=O)CC1.
What is the InChIKey of 3-methyl-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-2H-pyran-5-one?
The InChIKey is KYONYMCMFMADRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8-3-4-12(14)10(8)5-11-9(2)6-16-7-13(11)15/h3-7H2,1-2H3.
What are the key properties of 3-methyl-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-2H-pyran-5-one?
3-methyl-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-2H-pyran-5-one has a molecular weight of 220.27 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(2-methyl-5-oxocyclopenten-1-yl)methyl]-2H-pyran-5-one is sourced from PubChem (CID 143279251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).