methyl 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate

C25H44O3 — CID 162724323

IUPACmethyl 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate
SMILESCOC(=O)CCCCCCCCCCCCCCC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C25H44O3/c1-21-22(25(2,3)20-19-23(21)26)17-15-13-11-9-7-5-6-8-10-12-14-16-18-24(27)28-4/h5-20H2,1-4H3
InChIKeyZIONLBQLQUTYDM-UHFFFAOYSA-N
MW392.62 g/mol
LogP7.33
Rot. Bonds15

About methyl 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate

methyl 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate (PubChem CID 162724323) has the molecular formula C25H44O3 and a molecular weight of 392.62 g/mol. Its IUPAC name is methyl 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate.

Molecular Properties

Compound Namemethyl 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate
PubChem CID162724323
Molecular FormulaC25H44O3
Molecular Weight392.62 g/mol
Exact Mass392.33
IUPAC Namemethyl 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate
SMILESCOC(=O)CCCCCCCCCCCCCCC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C25H44O3/c1-21-22(25(2,3)20-19-23(21)26)17-15-13-11-9-7-5-6-8-10-12-14-16-18-24(27)28-4/h5-20H2,1-4H3
InChIKeyZIONLBQLQUTYDM-UHFFFAOYSA-N
XLogP7.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.62
LogP ≤ 57.33
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 methyl 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate?
The IUPAC name of methyl 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate (CID 162724323) is methyl 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate.
What is the SMILES notation for methyl 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate?
The canonical SMILES for methyl 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate is COC(=O)CCCCCCCCCCCCCCC1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of methyl 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate?
The InChIKey is ZIONLBQLQUTYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O3/c1-21-22(25(2,3)20-19-23(21)26)17-15-13-11-9-7-5-6-8-10-12-14-16-18-24(27)28-4/h5-20H2,1-4H3.
What are the key properties of methyl 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate?
methyl 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate has a molecular weight of 392.62 g/mol, XLogP of 7.33, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanoate is sourced from PubChem (CID 162724323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).