1-(1,3,3-trimethyl-2-oxocyclohexyl)pentane-1,4-dione

C14H22O3 — CID 15433055

IUPAC1-(1,3,3-trimethyl-2-oxocyclohexyl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)C1(C)CCCC(C)(C)C1=O
InChIInChI=1S/C14H22O3/c1-10(15)6-7-11(16)14(4)9-5-8-13(2,3)12(14)17/h5-9H2,1-4H3
InChIKeyDBKNAIYCSLWFQM-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.71
Rot. Bonds4

About 1-(1,3,3-trimethyl-2-oxocyclohexyl)pentane-1,4-dione

1-(1,3,3-trimethyl-2-oxocyclohexyl)pentane-1,4-dione (PubChem CID 15433055) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-(1,3,3-trimethyl-2-oxocyclohexyl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(1,3,3-trimethyl-2-oxocyclohexyl)pentane-1,4-dione
PubChem CID15433055
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name1-(1,3,3-trimethyl-2-oxocyclohexyl)pentane-1,4-dione
SMILESCC(=O)CCC(=O)C1(C)CCCC(C)(C)C1=O
InChIInChI=1S/C14H22O3/c1-10(15)6-7-11(16)14(4)9-5-8-13(2,3)12(14)17/h5-9H2,1-4H3
InChIKeyDBKNAIYCSLWFQM-UHFFFAOYSA-N
XLogP2.71
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R)-1,3,3-trimethyl-2-oxocyclohexane-1-carboxylate
CID 1268168
1,3,3-trimethyl-2-oxocyclohexane-1-carboxylic acid
CID 91505237
2,2,5-trimethyl-5-pentanoylcyclopentan-1-one
CID 168860214
trans-(2R,6R)-2,6-dimethyl-2,6-bis(2-oxopropyl)cyclohexan-1-one
CID 10900691
hexane-2,5-dione
CID 8035
methyl 3-(1-bromo-3,3-dimethyl-2-oxocyclohexyl)propanoate
CID 71398473
cis-(1S,3R)-3-methoxycarbonyl-1,3-dimethyl-2-oxocyclohexane-1-carboxylic acid
CID 135036834
1-(1,2,2-trimethylcyclopentyl)hexane-1,5-dione
CID 23256271
2-(2-hydroxyacetyl)-2-methylcyclopentan-1-one
CID 12034555
7,7-dimethylspiro[3.4]octan-8-one
CID 45098314
2-methyl-2-(4-oxopentyl)cyclohexane-1,3-dione
CID 18348313
5-methyl-6-(3-oxobutyl)-5,6-diazaspiro[3.4]octan-7-one
CID 105464207

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,3-trimethyl-2-oxocyclohexyl)pentane-1,4-dione?
The IUPAC name of 1-(1,3,3-trimethyl-2-oxocyclohexyl)pentane-1,4-dione (CID 15433055) is 1-(1,3,3-trimethyl-2-oxocyclohexyl)pentane-1,4-dione.
What is the SMILES notation for 1-(1,3,3-trimethyl-2-oxocyclohexyl)pentane-1,4-dione?
The canonical SMILES for 1-(1,3,3-trimethyl-2-oxocyclohexyl)pentane-1,4-dione is CC(=O)CCC(=O)C1(C)CCCC(C)(C)C1=O.
What is the InChIKey of 1-(1,3,3-trimethyl-2-oxocyclohexyl)pentane-1,4-dione?
The InChIKey is DBKNAIYCSLWFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-10(15)6-7-11(16)14(4)9-5-8-13(2,3)12(14)17/h5-9H2,1-4H3.
What are the key properties of 1-(1,3,3-trimethyl-2-oxocyclohexyl)pentane-1,4-dione?
1-(1,3,3-trimethyl-2-oxocyclohexyl)pentane-1,4-dione has a molecular weight of 238.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,3-trimethyl-2-oxocyclohexyl)pentane-1,4-dione is sourced from PubChem (CID 15433055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).