N-(3-methylicos-11-enyl)octadec-9-enamide

C39H75NO — CID 90724263

IUPACN-(3-methylicos-11-enyl)octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCC(C)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C39H75NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(3)36-37-40-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,38H,4-17,22-37H2,1-3H3,(H,40,41)
InChIKeyPVXBEOQRXVVPIA-UHFFFAOYSA-N
MW574.04 g/mol
LogP13.20
Rot. Bonds33

About N-(3-methylicos-11-enyl)octadec-9-enamide

N-(3-methylicos-11-enyl)octadec-9-enamide (PubChem CID 90724263) has the molecular formula C39H75NO and a molecular weight of 574.04 g/mol. Its IUPAC name is N-(3-methylicos-11-enyl)octadec-9-enamide.

Molecular Properties

Compound NameN-(3-methylicos-11-enyl)octadec-9-enamide
PubChem CID90724263
Molecular FormulaC39H75NO
Molecular Weight574.04 g/mol
Exact Mass573.58
IUPAC NameN-(3-methylicos-11-enyl)octadec-9-enamide
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCC(C)CCCCCCCC=CCCCCCCCC
InChIInChI=1S/C39H75NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(3)36-37-40-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,38H,4-17,22-37H2,1-3H3,(H,40,41)
InChIKeyPVXBEOQRXVVPIA-UHFFFAOYSA-N
XLogP13.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.04
LogP ≤ 513.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(8-methylheptadecyl)-7-[[(Z)-octadec-8-enyl]amino]heptanamide
CID 142147810
(Z)-N-(3-methylbutyl)docos-13-enamide
CID 170129980
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
N-tetradecyloctadec-9-enamide
CID 90860718
(Z)-N-dodecyldocos-13-enamide
CID 87733981
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113
N-docos-13-enylhexadecanamide
CID 54193549
(Z)-N-tetradecyldocos-13-enamide
CID 142707286
N-hexyloctadec-9-enamide
CID 57210632
(Z)-N-hexadecyloctadec-9-enamide
CID 87108335
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008

Frequently Asked Questions

What is the IUPAC name of N-(3-methylicos-11-enyl)octadec-9-enamide?
The IUPAC name of N-(3-methylicos-11-enyl)octadec-9-enamide (CID 90724263) is N-(3-methylicos-11-enyl)octadec-9-enamide.
What is the SMILES notation for N-(3-methylicos-11-enyl)octadec-9-enamide?
The canonical SMILES for N-(3-methylicos-11-enyl)octadec-9-enamide is CCCCCCCCC=CCCCCCCCC(=O)NCCC(C)CCCCCCCC=CCCCCCCCC.
What is the InChIKey of N-(3-methylicos-11-enyl)octadec-9-enamide?
The InChIKey is PVXBEOQRXVVPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H75NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38(3)36-37-40-39(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h18-21,38H,4-17,22-37H2,1-3H3,(H,40,41).
What are the key properties of N-(3-methylicos-11-enyl)octadec-9-enamide?
N-(3-methylicos-11-enyl)octadec-9-enamide has a molecular weight of 574.04 g/mol, XLogP of 13.20, 33 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylicos-11-enyl)octadec-9-enamide is sourced from PubChem (CID 90724263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).