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

C25H45NO2 — CID 162724332

IUPACN-methyl-15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide
SMILESCNC(=O)CCCCCCCCCCCCCCC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C25H45NO2/c1-21-22(25(2,3)20-19-23(21)27)17-15-13-11-9-7-5-6-8-10-12-14-16-18-24(28)26-4/h5-20H2,1-4H3,(H,26,28)
InChIKeyCXLFFCHHTMRDMM-UHFFFAOYSA-N
MW391.64 g/mol
LogP6.90
Rot. Bonds15

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

N-methyl-15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide (PubChem CID 162724332) has the molecular formula C25H45NO2 and a molecular weight of 391.64 g/mol. Its IUPAC name is N-methyl-15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide.

Molecular Properties

Compound NameN-methyl-15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide
PubChem CID162724332
Molecular FormulaC25H45NO2
Molecular Weight391.64 g/mol
Exact Mass391.35
IUPAC NameN-methyl-15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide
SMILESCNC(=O)CCCCCCCCCCCCCCC1=C(C)C(=O)CCC1(C)C
InChIInChI=1S/C25H45NO2/c1-21-22(25(2,3)20-19-23(21)27)17-15-13-11-9-7-5-6-8-10-12-14-16-18-24(28)26-4/h5-20H2,1-4H3,(H,26,28)
InChIKeyCXLFFCHHTMRDMM-UHFFFAOYSA-N
XLogP6.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.64
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-methyl-15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide?
The IUPAC name of N-methyl-15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide (CID 162724332) is N-methyl-15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide.
What is the SMILES notation for N-methyl-15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide?
The canonical SMILES for N-methyl-15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide is CNC(=O)CCCCCCCCCCCCCCC1=C(C)C(=O)CCC1(C)C.
What is the InChIKey of N-methyl-15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide?
The InChIKey is CXLFFCHHTMRDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO2/c1-21-22(25(2,3)20-19-23(21)27)17-15-13-11-9-7-5-6-8-10-12-14-16-18-24(28)26-4/h5-20H2,1-4H3,(H,26,28).
What are the key properties of N-methyl-15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide?
N-methyl-15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide has a molecular weight of 391.64 g/mol, XLogP of 6.90, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-15-(2,6,6-trimethyl-3-oxocyclohexen-1-yl)pentadecanamide is sourced from PubChem (CID 162724332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).