(Z)-N-(3-carbamoyltridecyl)docos-13-enamide

C36H70N2O2 — CID 175080383

IUPAC(Z)-N-(3-carbamoyltridecyl)docos-13-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC(CCCCCCCCCC)C(N)=O
InChIInChI=1S/C36H70N2O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-35(39)38-33-32-34(36(37)40)30-28-26-24-12-10-8-6-4-2/h15-16,34H,3-14,17-33H2,1-2H3,(H2,37,40)(H,38,39)/b16-15-
InChIKeyYTIVQLNHNHJPIT-NXVVXOECSA-N
MW562.97 g/mol
LogP10.72
Rot. Bonds32

About (Z)-N-(3-carbamoyltridecyl)docos-13-enamide

(Z)-N-(3-carbamoyltridecyl)docos-13-enamide (PubChem CID 175080383) has the molecular formula C36H70N2O2 and a molecular weight of 562.97 g/mol. Its IUPAC name is (Z)-N-(3-carbamoyltridecyl)docos-13-enamide.

Molecular Properties

Compound Name(Z)-N-(3-carbamoyltridecyl)docos-13-enamide
PubChem CID175080383
Molecular FormulaC36H70N2O2
Molecular Weight562.97 g/mol
Exact Mass562.54
IUPAC Name(Z)-N-(3-carbamoyltridecyl)docos-13-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC(CCCCCCCCCC)C(N)=O
InChIInChI=1S/C36H70N2O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-35(39)38-33-32-34(36(37)40)30-28-26-24-12-10-8-6-4-2/h15-16,34H,3-14,17-33H2,1-2H3,(H2,37,40)(H,38,39)/b16-15-
InChIKeyYTIVQLNHNHJPIT-NXVVXOECSA-N
XLogP10.72
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.97
LogP ≤ 510.72
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

2-[2-(octadecanoylamino)ethyl]decanediamide
CID 150830211
2-hexadecylicos-11-enamide
CID 173011844
2-[(Z)-octadec-9-enyl]hexanediamide
CID 174792475
N-(3-methylicos-11-enyl)octadec-9-enamide
CID 90724263
(Z)-N-(3-methylbutyl)docos-13-enamide
CID 170129980
N-[2-[[(Z)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 58048841
N-[2-[[(E)-octadec-9-enoyl]amino]ethyl]octadecanamide
CID 172898525
N-(3-aminopentyl)octadec-9-enamide
CID 173307598
2-[2-(octadecanoylamino)ethyl]docosanoic acid
CID 23189077
2-ethyldocos-13-enamide
CID 173006662
2-ethyloctadec-9-enamide
CID 160810733
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-carbamoyltridecyl)docos-13-enamide?
The IUPAC name of (Z)-N-(3-carbamoyltridecyl)docos-13-enamide (CID 175080383) is (Z)-N-(3-carbamoyltridecyl)docos-13-enamide.
What is the SMILES notation for (Z)-N-(3-carbamoyltridecyl)docos-13-enamide?
The canonical SMILES for (Z)-N-(3-carbamoyltridecyl)docos-13-enamide is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCC(CCCCCCCCCC)C(N)=O.
What is the InChIKey of (Z)-N-(3-carbamoyltridecyl)docos-13-enamide?
The InChIKey is YTIVQLNHNHJPIT-NXVVXOECSA-N. The full InChI is InChI=1S/C36H70N2O2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-27-29-31-35(39)38-33-32-34(36(37)40)30-28-26-24-12-10-8-6-4-2/h15-16,34H,3-14,17-33H2,1-2H3,(H2,37,40)(H,38,39)/b16-15-.
What are the key properties of (Z)-N-(3-carbamoyltridecyl)docos-13-enamide?
(Z)-N-(3-carbamoyltridecyl)docos-13-enamide has a molecular weight of 562.97 g/mol, XLogP of 10.72, 32 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-carbamoyltridecyl)docos-13-enamide is sourced from PubChem (CID 175080383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).