3,3,4,4,5,5-hexamethylcyclopentane-1,2-dione

C11H18O2 — CID 14148814

IUPAC3,3,4,4,5,5-hexamethylcyclopentane-1,2-dione
SMILESCC1(C)C(=O)C(=O)C(C)(C)C1(C)C
InChIInChI=1S/C11H18O2/c1-9(2)7(12)8(13)10(3,4)11(9,5)6/h1-6H3
InChIKeyJKRGMLBEJGFLOG-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.22
Rot. Bonds

About 3,3,4,4,5,5-hexamethylcyclopentane-1,2-dione

3,3,4,4,5,5-hexamethylcyclopentane-1,2-dione (PubChem CID 14148814) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 3,3,4,4,5,5-hexamethylcyclopentane-1,2-dione.

Molecular Properties

Compound Name3,3,4,4,5,5-hexamethylcyclopentane-1,2-dione
PubChem CID14148814
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name3,3,4,4,5,5-hexamethylcyclopentane-1,2-dione
SMILESCC1(C)C(=O)C(=O)C(C)(C)C1(C)C
InChIInChI=1S/C11H18O2/c1-9(2)7(12)8(13)10(3,4)11(9,5)6/h1-6H3
InChIKeyJKRGMLBEJGFLOG-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3,3,4,4,5,5,6,6-octamethylcyclohexane-1,2-dione
CID 90110323
4,4,5,5,6,6-hexamethylcyclohexane-1,2,3-trione
CID 140639927
2,4,4,5,5,6,6-heptamethylcyclohexane-1,3-dione;bis(3-hydroxy-2,4,4,5,5,6,6-heptamethylcyclohex-2-en-1-one);molecular iodine
CID 162152082
6,6,7,7,8,8-hexamethyl-1,5-dihydrocyclopenta[d]oxepine-2,4-dione
CID 639042
2-acetyl-4,4,5,5,6,6-hexamethylcyclohexane-1,3-dione
CID 20686651
(1S,5S)-1,5-dimethyl-3-oxabicyclo[3.1.0]hexane-2,4-dione
CID 98524070
4,4,5,5-tetramethyldioxolan-3-one
CID 2755692
6-hydroxy-2,6-dimethylcyclohexa-2,4-dien-1-one
CID 15264449
2,2,3,3-tetramethyl-4-methylidenecyclopentan-1-one
CID 126682242
5,5-dicyclopropyl-4,4-dimethyldioxolan-3-one
CID 11469644
2,4,4,5,5-pentamethylcyclopentane-1,3-dione
CID 20686650
3,3,4,4-tetramethyl-oxacyclopentadecan-2-one
CID 150459671

Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5-hexamethylcyclopentane-1,2-dione?
The IUPAC name of 3,3,4,4,5,5-hexamethylcyclopentane-1,2-dione (CID 14148814) is 3,3,4,4,5,5-hexamethylcyclopentane-1,2-dione.
What is the SMILES notation for 3,3,4,4,5,5-hexamethylcyclopentane-1,2-dione?
The canonical SMILES for 3,3,4,4,5,5-hexamethylcyclopentane-1,2-dione is CC1(C)C(=O)C(=O)C(C)(C)C1(C)C.
What is the InChIKey of 3,3,4,4,5,5-hexamethylcyclopentane-1,2-dione?
The InChIKey is JKRGMLBEJGFLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-9(2)7(12)8(13)10(3,4)11(9,5)6/h1-6H3.
What are the key properties of 3,3,4,4,5,5-hexamethylcyclopentane-1,2-dione?
3,3,4,4,5,5-hexamethylcyclopentane-1,2-dione has a molecular weight of 182.26 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5-hexamethylcyclopentane-1,2-dione is sourced from PubChem (CID 14148814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).