15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecan-4-yl acetate

C26H46O3 — CID 22394929

IUPAC15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecan-4-yl acetate
SMILESCCCC(CCCCCCCCCCCC1=C(C)C(=O)CCC1(C)C)OC(C)=O
InChIInChI=1S/C26H46O3/c1-6-16-23(29-22(3)27)17-14-12-10-8-7-9-11-13-15-18-24-21(2)25(28)19-20-26(24,4)5/h23H,6-20H2,1-5H3
InChIKeyKLZXUELABDTPSG-UHFFFAOYSA-N
MW406.65 g/mol
LogP7.71
Rot. Bonds15

About 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecan-4-yl acetate

15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecan-4-yl acetate (PubChem CID 22394929) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecan-4-yl acetate.

Molecular Properties

Compound Name15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecan-4-yl acetate
PubChem CID22394929
Molecular FormulaC26H46O3
Molecular Weight406.65 g/mol
Exact Mass406.34
IUPAC Name15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecan-4-yl acetate
SMILESCCCC(CCCCCCCCCCCC1=C(C)C(=O)CCC1(C)C)OC(C)=O
InChIInChI=1S/C26H46O3/c1-6-16-23(29-22(3)27)17-14-12-10-8-7-9-11-13-15-18-24-21(2)25(28)19-20-26(24,4)5/h23H,6-20H2,1-5H3
InChIKeyKLZXUELABDTPSG-UHFFFAOYSA-N
XLogP7.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 57.71
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 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecan-4-yl acetate?
The IUPAC name of 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecan-4-yl acetate (CID 22394929) is 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecan-4-yl acetate.
What is the SMILES notation for 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecan-4-yl acetate?
The canonical SMILES for 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecan-4-yl acetate is CCCC(CCCCCCCCCCCC1=C(C)C(=O)CCC1(C)C)OC(C)=O.
What is the InChIKey of 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecan-4-yl acetate?
The InChIKey is KLZXUELABDTPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O3/c1-6-16-23(29-22(3)27)17-14-12-10-8-7-9-11-13-15-18-24-21(2)25(28)19-20-26(24,4)5/h23H,6-20H2,1-5H3.
What are the key properties of 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecan-4-yl acetate?
15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecan-4-yl acetate has a molecular weight of 406.65 g/mol, XLogP of 7.71, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecan-4-yl acetate is sourced from PubChem (CID 22394929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).