3,3-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one

C10H16O2 — CID 141126152

IUPAC3,3-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one
SMILESCC1(C)CC2CCCC2C(=O)O1
InChIInChI=1S/C10H16O2/c1-10(2)6-7-4-3-5-8(7)9(11)12-10/h7-8H,3-6H2,1-2H3
InChIKeyAJEOQQWGSPHVRC-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.13
Rot. Bonds

About 3,3-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one

3,3-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one (PubChem CID 141126152) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 3,3-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one.

Molecular Properties

Compound Name3,3-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one
PubChem CID141126152
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name3,3-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one
SMILESCC1(C)CC2CCCC2C(=O)O1
InChIInChI=1S/C10H16O2/c1-10(2)6-7-4-3-5-8(7)9(11)12-10/h7-8H,3-6H2,1-2H3
InChIKeyAJEOQQWGSPHVRC-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethyl-6,6a,7,8,9,9a-hexahydro-4H-cyclopenta[c]oxocine-1,5-dione
CID 10943751
3-hydroxy-3-methyl-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
CID 123222610
(1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione
CID 95907328
3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane
CID 91262896
2-(2,2,5,5-tetramethyloxolan-3-yl)cyclopentan-1-one
CID 114621794
2,2,6,6-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 76653251
(1'S,5S,6'R)-2,2-dimethylspiro[1,3-dioxolane-5,8'-bicyclo[4.2.0]octane]-4,7'-dione
CID 134919519
2-(5,5-dimethyl-2-oxooxolan-3-yl)acetic acid
CID 3142067
(1R,6S)-8,8-dimethylbicyclo[4.2.0]octan-7-one
CID 51357758
21,21-dimethyl-3,14-dioxatetracyclo[14.2.2.14,13.06,11]henicosane-2,15-dione
CID 67708903
trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one
CID 36691423
(1S,5S)-bicyclo[3.2.0]heptan-6-one;(1R,5R)-bicyclo[3.2.0]heptan-6-one
CID 161069334

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one?
The IUPAC name of 3,3-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one (CID 141126152) is 3,3-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one.
What is the SMILES notation for 3,3-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one?
The canonical SMILES for 3,3-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one is CC1(C)CC2CCCC2C(=O)O1.
What is the InChIKey of 3,3-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one?
The InChIKey is AJEOQQWGSPHVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-10(2)6-7-4-3-5-8(7)9(11)12-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 3,3-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one?
3,3-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one has a molecular weight of 168.24 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one is sourced from PubChem (CID 141126152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).