[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] undec-10-enoate

C24H40O3 — CID 67204136

IUPAC[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OC(C)CC(=O)C1C(C)C=CCC1(C)C
InChIInChI=1S/C24H40O3/c1-6-7-8-9-10-11-12-13-16-22(26)27-20(3)18-21(25)23-19(2)15-14-17-24(23,4)5/h6,14-15,19-20,23H,1,7-13,16-18H2,2-5H3
InChIKeyQFPIAZPQYJSEJZ-UHFFFAOYSA-N
MW376.58 g/mol
LogP6.42
Rot. Bonds13

About [4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] undec-10-enoate

[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] undec-10-enoate (PubChem CID 67204136) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is [4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] undec-10-enoate.

Molecular Properties

Compound Name[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] undec-10-enoate
PubChem CID67204136
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] undec-10-enoate
SMILESC=CCCCCCCCCC(=O)OC(C)CC(=O)C1C(C)C=CCC1(C)C
InChIInChI=1S/C24H40O3/c1-6-7-8-9-10-11-12-13-16-22(26)27-20(3)18-21(25)23-19(2)15-14-17-24(23,4)5/h6,14-15,19-20,23H,1,7-13,16-18H2,2-5H3
InChIKeyQFPIAZPQYJSEJZ-UHFFFAOYSA-N
XLogP6.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 56.42
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-3-en-1-yl)butan-2-yl] undec-10-enoate?
The IUPAC name of [4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] undec-10-enoate (CID 67204136) is [4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] undec-10-enoate.
What is the SMILES notation for [4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] undec-10-enoate?
The canonical SMILES for [4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] undec-10-enoate is C=CCCCCCCCCC(=O)OC(C)CC(=O)C1C(C)C=CCC1(C)C.
What is the InChIKey of [4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] undec-10-enoate?
The InChIKey is QFPIAZPQYJSEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-6-7-8-9-10-11-12-13-16-22(26)27-20(3)18-21(25)23-19(2)15-14-17-24(23,4)5/h6,14-15,19-20,23H,1,7-13,16-18H2,2-5H3.
What are the key properties of [4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] undec-10-enoate?
[4-oxo-4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-yl] undec-10-enoate has a molecular weight of 376.58 g/mol, XLogP of 6.42, 13 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-3-en-1-yl)butan-2-yl] undec-10-enoate is sourced from PubChem (CID 67204136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).