(5,5-dimethyl-3-oxocyclohexen-1-yl) decanoate

C18H30O3 — CID 15211981

IUPAC(5,5-dimethyl-3-oxocyclohexen-1-yl) decanoate
SMILESCCCCCCCCCC(=O)OC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C18H30O3/c1-4-5-6-7-8-9-10-11-17(20)21-16-12-15(19)13-18(2,3)14-16/h12H,4-11,13-14H2,1-3H3
InChIKeyAIFIOAIMCPGUHF-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.94
Rot. Bonds9

About (5,5-dimethyl-3-oxocyclohexen-1-yl) decanoate

(5,5-dimethyl-3-oxocyclohexen-1-yl) decanoate (PubChem CID 15211981) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is (5,5-dimethyl-3-oxocyclohexen-1-yl) decanoate.

Molecular Properties

Compound Name(5,5-dimethyl-3-oxocyclohexen-1-yl) decanoate
PubChem CID15211981
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name(5,5-dimethyl-3-oxocyclohexen-1-yl) decanoate
SMILESCCCCCCCCCC(=O)OC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C18H30O3/c1-4-5-6-7-8-9-10-11-17(20)21-16-12-15(19)13-18(2,3)14-16/h12H,4-11,13-14H2,1-3H3
InChIKeyAIFIOAIMCPGUHF-UHFFFAOYSA-N
XLogP4.94
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-3-oxocyclohexen-1-yl) decanoate?
The IUPAC name of (5,5-dimethyl-3-oxocyclohexen-1-yl) decanoate (CID 15211981) is (5,5-dimethyl-3-oxocyclohexen-1-yl) decanoate.
What is the SMILES notation for (5,5-dimethyl-3-oxocyclohexen-1-yl) decanoate?
The canonical SMILES for (5,5-dimethyl-3-oxocyclohexen-1-yl) decanoate is CCCCCCCCCC(=O)OC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of (5,5-dimethyl-3-oxocyclohexen-1-yl) decanoate?
The InChIKey is AIFIOAIMCPGUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-4-5-6-7-8-9-10-11-17(20)21-16-12-15(19)13-18(2,3)14-16/h12H,4-11,13-14H2,1-3H3.
What are the key properties of (5,5-dimethyl-3-oxocyclohexen-1-yl) decanoate?
(5,5-dimethyl-3-oxocyclohexen-1-yl) decanoate has a molecular weight of 294.44 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-3-oxocyclohexen-1-yl) decanoate is sourced from PubChem (CID 15211981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).