2-chloro-N,N-bis[(Z)-octadec-9-enyl]acetamide

C38H72ClNO — CID 162712758

IUPAC2-chloro-N,N-bis[(Z)-octadec-9-enyl]acetamide
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)C(=O)CCl
InChIInChI=1S/C38H72ClNO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(38(41)37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-37H2,1-2H3/b19-17-,20-18-
InChIKeyZDGLHGMSHQMYIS-CLFAGFIQSA-N
MW594.45 g/mol
LogP13.13
Rot. Bonds33

About 2-chloro-N,N-bis[(Z)-octadec-9-enyl]acetamide

2-chloro-N,N-bis[(Z)-octadec-9-enyl]acetamide (PubChem CID 162712758) has the molecular formula C38H72ClNO and a molecular weight of 594.45 g/mol. Its IUPAC name is 2-chloro-N,N-bis[(Z)-octadec-9-enyl]acetamide.

Molecular Properties

Compound Name2-chloro-N,N-bis[(Z)-octadec-9-enyl]acetamide
PubChem CID162712758
Molecular FormulaC38H72ClNO
Molecular Weight594.45 g/mol
Exact Mass593.53
IUPAC Name2-chloro-N,N-bis[(Z)-octadec-9-enyl]acetamide
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)C(=O)CCl
InChIInChI=1S/C38H72ClNO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(38(41)37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-37H2,1-2H3/b19-17-,20-18-
InChIKeyZDGLHGMSHQMYIS-CLFAGFIQSA-N
XLogP13.13
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.45
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N,N-di(nonyl)acetamide
CID 533173
N-tetradecyl-N-undecyloctadec-9-enamide
CID 173113706
1,1-bis[(Z)-docos-13-enyl]urea
CID 174515686
[(9Z,12Z)-octadeca-9,12-dienyl]-octylcarbamic acid
CID 118057935
(Z)-N-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-N-[6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-[(Z)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 101425299
carbonic acid;(Z)-octadec-9-ene
CID 87599003
(2-amino-2-oxoethyl)-[(Z)-octadec-6-enyl]carbamic acid
CID 87240957
N-[3-[bis(3-hydroxypropyl)amino]propyl]-N-(3-hydroxypropyl)octadec-9-enamide
CID 173431386
3-[2-aminoethyl-[N'-(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide
CID 54317730
N,N-dioctadecyl-4-oxobutanamide
CID 56607761
N,N-di(nonyl)octanamide
CID 533141
N,N-di(undecyl)butanamide
CID 533369

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-bis[(Z)-octadec-9-enyl]acetamide?
The IUPAC name of 2-chloro-N,N-bis[(Z)-octadec-9-enyl]acetamide (CID 162712758) is 2-chloro-N,N-bis[(Z)-octadec-9-enyl]acetamide.
What is the SMILES notation for 2-chloro-N,N-bis[(Z)-octadec-9-enyl]acetamide?
The canonical SMILES for 2-chloro-N,N-bis[(Z)-octadec-9-enyl]acetamide is CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)C(=O)CCl.
What is the InChIKey of 2-chloro-N,N-bis[(Z)-octadec-9-enyl]acetamide?
The InChIKey is ZDGLHGMSHQMYIS-CLFAGFIQSA-N. The full InChI is InChI=1S/C38H72ClNO/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(38(41)37-39)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-37H2,1-2H3/b19-17-,20-18-.
What are the key properties of 2-chloro-N,N-bis[(Z)-octadec-9-enyl]acetamide?
2-chloro-N,N-bis[(Z)-octadec-9-enyl]acetamide has a molecular weight of 594.45 g/mol, XLogP of 13.13, 33 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-bis[(Z)-octadec-9-enyl]acetamide is sourced from PubChem (CID 162712758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).