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

C11H16O2 — CID 11332832

IUPAC2,5,5-trimethyl-2,3,4,6-tetrahydrocyclopenta[b]pyran-7-one
SMILESCC1CCC2=C(O1)C(=O)CC2(C)C
InChIInChI=1S/C11H16O2/c1-7-4-5-8-10(13-7)9(12)6-11(8,2)3/h7H,4-6H2,1-3H3
InChIKeyXXRCISPOUSMFFD-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.44
Rot. Bonds

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

2,5,5-trimethyl-2,3,4,6-tetrahydrocyclopenta[b]pyran-7-one (PubChem CID 11332832) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 2,5,5-trimethyl-2,3,4,6-tetrahydrocyclopenta[b]pyran-7-one.

Molecular Properties

Compound Name2,5,5-trimethyl-2,3,4,6-tetrahydrocyclopenta[b]pyran-7-one
PubChem CID11332832
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name2,5,5-trimethyl-2,3,4,6-tetrahydrocyclopenta[b]pyran-7-one
SMILESCC1CCC2=C(O1)C(=O)CC2(C)C
InChIInChI=1S/C11H16O2/c1-7-4-5-8-10(13-7)9(12)6-11(8,2)3/h7H,4-6H2,1-3H3
InChIKeyXXRCISPOUSMFFD-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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
2,3,3-Trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
CID 15618513
(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
(6S)-6-tert-butyl-3,4,5,6-tetrahydro-2H-cyclopenta[b]pyran-7-one
CID 11788795
2-Methyl-4,5,6,7-tetrahydro-1-benzofuran-3-one
CID 12933200

Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-2,3,4,6-tetrahydrocyclopenta[b]pyran-7-one?
The IUPAC name of 2,5,5-trimethyl-2,3,4,6-tetrahydrocyclopenta[b]pyran-7-one (CID 11332832) is 2,5,5-trimethyl-2,3,4,6-tetrahydrocyclopenta[b]pyran-7-one.
What is the SMILES notation for 2,5,5-trimethyl-2,3,4,6-tetrahydrocyclopenta[b]pyran-7-one?
The canonical SMILES for 2,5,5-trimethyl-2,3,4,6-tetrahydrocyclopenta[b]pyran-7-one is CC1CCC2=C(O1)C(=O)CC2(C)C.
What is the InChIKey of 2,5,5-trimethyl-2,3,4,6-tetrahydrocyclopenta[b]pyran-7-one?
The InChIKey is XXRCISPOUSMFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-4-5-8-10(13-7)9(12)6-11(8,2)3/h7H,4-6H2,1-3H3.
What are the key properties of 2,5,5-trimethyl-2,3,4,6-tetrahydrocyclopenta[b]pyran-7-one?
2,5,5-trimethyl-2,3,4,6-tetrahydrocyclopenta[b]pyran-7-one has a molecular weight of 180.25 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-2,3,4,6-tetrahydrocyclopenta[b]pyran-7-one is sourced from PubChem (CID 11332832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).