N-[2-(octanoylamino)cyclohexa-1,3-dien-1-yl]octanamide

C22H38N2O2 — CID 66796005

IUPACN-[2-(octanoylamino)cyclohexa-1,3-dien-1-yl]octanamide
SMILESCCCCCCCC(=O)NC1=C(NC(=O)CCCCCCC)CCC=C1
InChIInChI=1S/C22H38N2O2/c1-3-5-7-9-11-17-21(25)23-19-15-13-14-16-20(19)24-22(26)18-12-10-8-6-4-2/h13,15H,3-12,14,16-18H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyRAPRXHVAJPZRCR-UHFFFAOYSA-N
MW362.56 g/mol
LogP5.50
Rot. Bonds14

About N-[2-(octanoylamino)cyclohexa-1,3-dien-1-yl]octanamide

N-[2-(octanoylamino)cyclohexa-1,3-dien-1-yl]octanamide (PubChem CID 66796005) has the molecular formula C22H38N2O2 and a molecular weight of 362.56 g/mol. Its IUPAC name is N-[2-(octanoylamino)cyclohexa-1,3-dien-1-yl]octanamide.

Molecular Properties

Compound NameN-[2-(octanoylamino)cyclohexa-1,3-dien-1-yl]octanamide
PubChem CID66796005
Molecular FormulaC22H38N2O2
Molecular Weight362.56 g/mol
Exact Mass362.29
IUPAC NameN-[2-(octanoylamino)cyclohexa-1,3-dien-1-yl]octanamide
SMILESCCCCCCCC(=O)NC1=C(NC(=O)CCCCCCC)CCC=C1
InChIInChI=1S/C22H38N2O2/c1-3-5-7-9-11-17-21(25)23-19-15-13-14-16-20(19)24-22(26)18-12-10-8-6-4-2/h13,15H,3-12,14,16-18H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyRAPRXHVAJPZRCR-UHFFFAOYSA-N
XLogP5.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 55.50
H-Bond Donors ≤ 52
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-[2-(octanoylamino)cyclohexa-1,3-dien-1-yl]octanamide?
The IUPAC name of N-[2-(octanoylamino)cyclohexa-1,3-dien-1-yl]octanamide (CID 66796005) is N-[2-(octanoylamino)cyclohexa-1,3-dien-1-yl]octanamide.
What is the SMILES notation for N-[2-(octanoylamino)cyclohexa-1,3-dien-1-yl]octanamide?
The canonical SMILES for N-[2-(octanoylamino)cyclohexa-1,3-dien-1-yl]octanamide is CCCCCCCC(=O)NC1=C(NC(=O)CCCCCCC)CCC=C1.
What is the InChIKey of N-[2-(octanoylamino)cyclohexa-1,3-dien-1-yl]octanamide?
The InChIKey is RAPRXHVAJPZRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O2/c1-3-5-7-9-11-17-21(25)23-19-15-13-14-16-20(19)24-22(26)18-12-10-8-6-4-2/h13,15H,3-12,14,16-18H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-[2-(octanoylamino)cyclohexa-1,3-dien-1-yl]octanamide?
N-[2-(octanoylamino)cyclohexa-1,3-dien-1-yl]octanamide has a molecular weight of 362.56 g/mol, XLogP of 5.50, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(octanoylamino)cyclohexa-1,3-dien-1-yl]octanamide is sourced from PubChem (CID 66796005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).