3-methyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one

C9H12O2 — CID 548679

IUPAC3-methyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one
SMILESCC1CC2CC=CC2OC1=O
InChIInChI=1S/C9H12O2/c1-6-5-7-3-2-4-8(7)11-9(6)10/h2,4,6-8H,3,5H2,1H3
InChIKeyNFVBZJPJDWNZBC-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.51
Rot. Bonds

About 3-methyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one

3-methyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one (PubChem CID 548679) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3-methyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one.

Molecular Properties

Compound Name3-methyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one
PubChem CID548679
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3-methyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one
SMILESCC1CC2CC=CC2OC1=O
InChIInChI=1S/C9H12O2/c1-6-5-7-3-2-4-8(7)11-9(6)10/h2,4,6-8H,3,5H2,1H3
InChIKeyNFVBZJPJDWNZBC-UHFFFAOYSA-N
XLogP1.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one?
The IUPAC name of 3-methyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one (CID 548679) is 3-methyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one.
What is the SMILES notation for 3-methyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one?
The canonical SMILES for 3-methyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one is CC1CC2CC=CC2OC1=O.
What is the InChIKey of 3-methyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one?
The InChIKey is NFVBZJPJDWNZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-5-7-3-2-4-8(7)11-9(6)10/h2,4,6-8H,3,5H2,1H3.
What are the key properties of 3-methyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one?
3-methyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one has a molecular weight of 152.19 g/mol, XLogP of 1.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4,4a,5,7a-tetrahydro-3H-cyclopenta[b]pyran-2-one is sourced from PubChem (CID 548679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).