(Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide

C32H62N2O2 — CID 175075268

IUPAC(Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(C)C(CCCCCCCCCC)C(N)=O
InChIInChI=1S/C32H62N2O2/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28-31(35)34-29(3)30(32(33)36)27-25-23-21-13-11-9-7-5-2/h16-17,29-30H,4-15,18-28H2,1-3H3,(H2,33,36)(H,34,35)/b17-16-
InChIKeyTZKIOIHVRCRPDH-MSUUIHNZSA-N
MW506.86 g/mol
LogP9.16
Rot. Bonds27

About (Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide

(Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide (PubChem CID 175075268) has the molecular formula C32H62N2O2 and a molecular weight of 506.86 g/mol. Its IUPAC name is (Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide
PubChem CID175075268
Molecular FormulaC32H62N2O2
Molecular Weight506.86 g/mol
Exact Mass506.48
IUPAC Name(Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NC(C)C(CCCCCCCCCC)C(N)=O
InChIInChI=1S/C32H62N2O2/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28-31(35)34-29(3)30(32(33)36)27-25-23-21-13-11-9-7-5-2/h16-17,29-30H,4-15,18-28H2,1-3H3,(H2,33,36)(H,34,35)/b17-16-
InChIKeyTZKIOIHVRCRPDH-MSUUIHNZSA-N
XLogP9.16
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.86
LogP ≤ 59.16
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-[1-(octadecanoylamino)ethyl]octadecanamide
CID 22720109
(Z)-2-icosan-2-yldocos-13-enamide
CID 175222534
(Z)-N-(1-amino-1-oxooctadecan-2-yl)docos-13-enamide
CID 139916190
(Z)-2-(octadecanoylamino)docos-13-enamide
CID 175456361
3-methyl-2,4-bis[(Z)-octadec-9-enyl]pentanediamide
CID 141159547
2-(1-hydroxypropan-2-yl)octadec-9-enamide
CID 173264917
(Z)-N-[(2S)-1,4-diamino-1-oxobutan-2-yl]octadec-9-enamide
CID 58668219
ethyl (Z)-3-carbamoyl-2-[(Z)-hexadec-7-enyl]nonadec-10-enoate
CID 163211711
(Z)-2-[2-[[(Z)-hexacos-10-enoyl]amino]hexyl]hexacos-10-enamide
CID 175966063
(E)-2-methyloctadec-9-enamide
CID 19371032
N-(1-hydroxyoctadecan-2-yl)octadec-9-enamide
CID 91503776
N-[(E,2S,3S)-3-hydroxyheptadec-4-en-2-yl]octanamide
CID 164622589

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide?
The IUPAC name of (Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide (CID 175075268) is (Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide.
What is the SMILES notation for (Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide?
The canonical SMILES for (Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)NC(C)C(CCCCCCCCCC)C(N)=O.
What is the InChIKey of (Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide?
The InChIKey is TZKIOIHVRCRPDH-MSUUIHNZSA-N. The full InChI is InChI=1S/C32H62N2O2/c1-4-6-8-10-12-14-15-16-17-18-19-20-22-24-26-28-31(35)34-29(3)30(32(33)36)27-25-23-21-13-11-9-7-5-2/h16-17,29-30H,4-15,18-28H2,1-3H3,(H2,33,36)(H,34,35)/b17-16-.
What are the key properties of (Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide?
(Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide has a molecular weight of 506.86 g/mol, XLogP of 9.16, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-carbamoyltridecan-2-yl)octadec-9-enamide is sourced from PubChem (CID 175075268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).