[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl] dodecanoate

C25H44O3 — CID 59304067

IUPAC[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C)CC(=O)C1C(C)=CCCC1(C)C
InChIInChI=1S/C25H44O3/c1-6-7-8-9-10-11-12-13-14-17-23(27)28-21(3)19-22(26)24-20(2)16-15-18-25(24,4)5/h16,21,24H,6-15,17-19H2,1-5H3
InChIKeyYEQDLVJNAHQFMF-UHFFFAOYSA-N
MW392.62 g/mol
LogP7.18
Rot. Bonds14

About [4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl] dodecanoate

[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl] dodecanoate (PubChem CID 59304067) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is [4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl] dodecanoate.

Molecular Properties

Compound Name[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl] dodecanoate
PubChem CID59304067
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Name[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(C)CC(=O)C1C(C)=CCCC1(C)C
InChIInChI=1S/C25H44O3/c1-6-7-8-9-10-11-12-13-14-17-23(27)28-21(3)19-22(26)24-20(2)16-15-18-25(24,4)5/h16,21,24H,6-15,17-19H2,1-5H3
InChIKeyYEQDLVJNAHQFMF-UHFFFAOYSA-N
XLogP7.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl] dodecanoate?
The IUPAC name of [4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl] dodecanoate (CID 59304067) is [4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl] dodecanoate.
What is the SMILES notation for [4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl] dodecanoate?
The canonical SMILES for [4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl] dodecanoate is CCCCCCCCCCCC(=O)OC(C)CC(=O)C1C(C)=CCCC1(C)C.
What is the InChIKey of [4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl] dodecanoate?
The InChIKey is YEQDLVJNAHQFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3/c1-6-7-8-9-10-11-12-13-14-17-23(27)28-21(3)19-22(26)24-20(2)16-15-18-25(24,4)5/h16,21,24H,6-15,17-19H2,1-5H3.
What are the key properties of [4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl] dodecanoate?
[4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl] dodecanoate has a molecular weight of 392.62 g/mol, XLogP of 7.18, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-4-(2,6,6-trimethylcyclohex-2-en-1-yl)butan-2-yl] dodecanoate is sourced from PubChem (CID 59304067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).