2-[[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate

C38H71NO3 — CID 71768174

IUPAC2-[[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(40)39-35-36-42-38(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3,(H,39,40)/b19-17-,20-18-
InChIKeyHPOADJBREZVSHW-CLFAGFIQSA-N
MW589.99 g/mol
LogP11.72
Rot. Bonds33

About 2-[[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate

2-[[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate (PubChem CID 71768174) has the molecular formula C38H71NO3 and a molecular weight of 589.99 g/mol. Its IUPAC name is 2-[[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-[[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate
PubChem CID71768174
Molecular FormulaC38H71NO3
Molecular Weight589.99 g/mol
Exact Mass589.54
IUPAC Name2-[[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)NCCOC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C38H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(40)39-35-36-42-38(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3,(H,39,40)/b19-17-,20-18-
InChIKeyHPOADJBREZVSHW-CLFAGFIQSA-N
XLogP11.72
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.99
LogP ≤ 511.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13-n-Heptanamidotridec-8(Z)-enoic acid
CID 44235171
14-(n-Hexylamino)-14-oxotetradec-8(Z)-enoic acid
CID 44235175
methyl (2S)-6-amino-2-[[(Z)-octadec-9-enoyl]amino]hexanoate;hydrochloride
CID 155549500
(z)-N-(hexadec-9-enoyl)alanine methyl ester
CID 145949512
9-Octadecenoic acid (9Z)-, 2-[(2-hydroxyethyl)amino]ethyl ester
CID 6436847
[1-methoxy-3-(octanoylamino)propan-2-yl] (Z)-octadec-9-enoate
CID 71458950
2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]amino]ethyl 2-propylpentanoate
CID 162646490
(Z)-N-16-hydroxyhexadec-9-enoyl-L-alanine methyl ester
CID 139589881
(Z)-17-oxo-17-(propylamino)heptadec-11-enoic acid
CID 46852952
(Z)-16-(butylamino)-16-oxohexadec-11-enoic acid
CID 46853121
(Z)-16-(butanoylamino)hexadec-11-enoic acid
CID 53309110
(Z)-N-(2,2-diethoxyethyl)octadec-9-enamide
CID 169210974

Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate?
The IUPAC name of 2-[[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate (CID 71768174) is 2-[[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-[[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-[[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)NCCOC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 2-[[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate?
The InChIKey is HPOADJBREZVSHW-CLFAGFIQSA-N. The full InChI is InChI=1S/C38H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37(40)39-35-36-42-38(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-36H2,1-2H3,(H,39,40)/b19-17-,20-18-.
What are the key properties of 2-[[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate?
2-[[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate has a molecular weight of 589.99 g/mol, XLogP of 11.72, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate is sourced from PubChem (CID 71768174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).