4,4,5-trimethyl-2,3,5,6-tetrahydrocyclopenta[b]pyran-7-one

C11H16O2 — CID 11458035

IUPAC4,4,5-trimethyl-2,3,5,6-tetrahydrocyclopenta[b]pyran-7-one
SMILESCC1CC(=O)C2=C1C(C)(C)CCO2
InChIInChI=1S/C11H16O2/c1-7-6-8(12)10-9(7)11(2,3)4-5-13-10/h7H,4-6H2,1-3H3
InChIKeyBLUHGDWRPRIGMM-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.30
Rot. Bonds

About 4,4,5-trimethyl-2,3,5,6-tetrahydrocyclopenta[b]pyran-7-one

4,4,5-trimethyl-2,3,5,6-tetrahydrocyclopenta[b]pyran-7-one (PubChem CID 11458035) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4,4,5-trimethyl-2,3,5,6-tetrahydrocyclopenta[b]pyran-7-one.

Molecular Properties

Compound Name4,4,5-trimethyl-2,3,5,6-tetrahydrocyclopenta[b]pyran-7-one
PubChem CID11458035
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4,4,5-trimethyl-2,3,5,6-tetrahydrocyclopenta[b]pyran-7-one
SMILESCC1CC(=O)C2=C1C(C)(C)CCO2
InChIInChI=1S/C11H16O2/c1-7-6-8(12)10-9(7)11(2,3)4-5-13-10/h7H,4-6H2,1-3H3
InChIKeyBLUHGDWRPRIGMM-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Taiwaniaquinone G
CID 25199270
(4bR,5aR,10aR)-3-ethoxy-5a,6,10,10a-tetramethyl-5,8,9,11-tetrahydro-4bH-benzo[h]fluorene-1,4-dione
CID 172453479
5-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 11412478
(6S)-6-hexyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 25223926
(6S)-6-ethyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 101274655
(6S)-6-nonyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 102284592
(6S)-6-propyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 135055622
6,6-Dimethyl-2,3,4,5,6,7-hexahydrobenzo[b]furan-3,4-dione
CID 905888
6-methyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 12141478
(5aR,8aS)-7,7-dimethyl-2,3,5a,6,8,8a-hexahydro-1H-pentaleno[2,1-b]pyran-5-one
CID 11195103
5-[(E)-prop-1-enyl]-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 11240800
(5aR,8aS)-1,2,3,5a,6,7,8,8a-octahydropentaleno[2,1-b]pyran-5-one
CID 11321284

Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethyl-2,3,5,6-tetrahydrocyclopenta[b]pyran-7-one?
The IUPAC name of 4,4,5-trimethyl-2,3,5,6-tetrahydrocyclopenta[b]pyran-7-one (CID 11458035) is 4,4,5-trimethyl-2,3,5,6-tetrahydrocyclopenta[b]pyran-7-one.
What is the SMILES notation for 4,4,5-trimethyl-2,3,5,6-tetrahydrocyclopenta[b]pyran-7-one?
The canonical SMILES for 4,4,5-trimethyl-2,3,5,6-tetrahydrocyclopenta[b]pyran-7-one is CC1CC(=O)C2=C1C(C)(C)CCO2.
What is the InChIKey of 4,4,5-trimethyl-2,3,5,6-tetrahydrocyclopenta[b]pyran-7-one?
The InChIKey is BLUHGDWRPRIGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-6-8(12)10-9(7)11(2,3)4-5-13-10/h7H,4-6H2,1-3H3.
What are the key properties of 4,4,5-trimethyl-2,3,5,6-tetrahydrocyclopenta[b]pyran-7-one?
4,4,5-trimethyl-2,3,5,6-tetrahydrocyclopenta[b]pyran-7-one has a molecular weight of 180.25 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethyl-2,3,5,6-tetrahydrocyclopenta[b]pyran-7-one is sourced from PubChem (CID 11458035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).