(Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide

C40H78N2O2 — CID 139916190

IUPAC(Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(CCCCCCCCCCCCCCCC)C(N)=O
InChIInChI=1S/C40H78N2O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39(43)42-38(40(41)44)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h17,19,38H,3-16,18,20-37H2,1-2H3,(H2,41,44)(H,42,43)/b19-17-
InChIKeyCKGZOPRQHFSOJG-ZPHPHTNESA-N
MW619.08 g/mol
LogP12.43
Rot. Bonds36

About (Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide

(Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide (PubChem CID 139916190) has the molecular formula C40H78N2O2 and a molecular weight of 619.08 g/mol. Its IUPAC name is (Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide.

Molecular Properties

Compound Name(Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide
PubChem CID139916190
Molecular FormulaC40H78N2O2
Molecular Weight619.08 g/mol
Exact Mass618.61
IUPAC Name(Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(CCCCCCCCCCCCCCCC)C(N)=O
InChIInChI=1S/C40H78N2O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39(43)42-38(40(41)44)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h17,19,38H,3-16,18,20-37H2,1-2H3,(H2,41,44)(H,42,43)/b19-17-
InChIKeyCKGZOPRQHFSOJG-ZPHPHTNESA-N
XLogP12.43
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.08
LogP ≤ 512.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(Z)-2-(octadecanoylamino)docos-13-enamide
CID 175456361
(Z)-N-[(2S)-1,4-diamino-1-oxobutan-2-yl]octadec-9-enamide
CID 58668219
tert-butyl N-[6-amino-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]carbamate
CID 146945145
(2S)-6-amino-2-[[(E)-octadec-9-enoyl]amino]hexanoic acid
CID 87767836
N-[(2R)-1,4-diamino-1-oxobutan-2-yl]decanamide
CID 142575651
ethyl (Z)-2-[[(Z)-20-hydroxyicos-9-enoyl]amino]octadec-9-enoate
CID 141478771
[(5S)-6-methoxy-5-[[(Z)-octadec-9-enoyl]amino]-6-oxohexyl]azanium
CID 142402364
(Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide
CID 175075268
(2S)-5-amino-2-[[(Z)-hexadec-9-enoyl]amino]pentanoic acid
CID 171116958
(2S)-5-amino-2-[[(Z)-heptadec-9-enoyl]amino]-5-oxopentanoic acid
CID 171116793
5-amino-5-oxo-2-[[(E)-tetracos-15-enoyl]amino]pentanoic acid
CID 156963106
N-[6-amino-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]tetradecanamide
CID 102528049

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide?
The IUPAC name of (Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide (CID 139916190) is (Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide.
What is the SMILES notation for (Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide?
The canonical SMILES for (Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NC(CCCCCCCCCCCCCCCC)C(N)=O.
What is the InChIKey of (Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide?
The InChIKey is CKGZOPRQHFSOJG-ZPHPHTNESA-N. The full InChI is InChI=1S/C40H78N2O2/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-39(43)42-38(40(41)44)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h17,19,38H,3-16,18,20-37H2,1-2H3,(H2,41,44)(H,42,43)/b19-17-.
What are the key properties of (Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide?
(Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide has a molecular weight of 619.08 g/mol, XLogP of 12.43, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide is sourced from PubChem (CID 139916190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).