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'}

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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).