(Z)-N-(2-hydroxyethyl)-N-[(Z)-octadec-9-enoyl]octadec-9-enamide

C38H71NO3 — CID 87148172

IUPAC(Z)-N-(2-hydroxyethyl)-N-[(Z)-octadec-9-enoyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)C(=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(41)39(35-36-40)38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-
InChIKeyBFSFOXVFLAJGQM-CLFAGFIQSA-N
MW589.99 g/mol
LogP11.41
Rot. Bonds32

About (Z)-N-(2-hydroxyethyl)-N-[(Z)-octadec-9-enoyl]octadec-9-enamide

(Z)-N-(2-hydroxyethyl)-N-[(Z)-octadec-9-enoyl]octadec-9-enamide (PubChem CID 87148172) has the molecular formula C38H71NO3 and a molecular weight of 589.99 g/mol. Its IUPAC name is (Z)-N-(2-hydroxyethyl)-N-[(Z)-octadec-9-enoyl]octadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-(2-hydroxyethyl)-N-[(Z)-octadec-9-enoyl]octadec-9-enamide
PubChem CID87148172
Molecular FormulaC38H71NO3
Molecular Weight589.99 g/mol
Exact Mass589.54
IUPAC Name(Z)-N-(2-hydroxyethyl)-N-[(Z)-octadec-9-enoyl]octadec-9-enamide
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)C(=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(41)39(35-36-40)38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-
InChIKeyBFSFOXVFLAJGQM-CLFAGFIQSA-N
XLogP11.41
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.99
LogP ≤ 511.41
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 (Z)-N-(2-hydroxyethyl)-N-[(Z)-octadec-9-enoyl]octadec-9-enamide?
The IUPAC name of (Z)-N-(2-hydroxyethyl)-N-[(Z)-octadec-9-enoyl]octadec-9-enamide (CID 87148172) is (Z)-N-(2-hydroxyethyl)-N-[(Z)-octadec-9-enoyl]octadec-9-enamide.
What is the SMILES notation for (Z)-N-(2-hydroxyethyl)-N-[(Z)-octadec-9-enoyl]octadec-9-enamide?
The canonical SMILES for (Z)-N-(2-hydroxyethyl)-N-[(Z)-octadec-9-enoyl]octadec-9-enamide is CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)C(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-N-(2-hydroxyethyl)-N-[(Z)-octadec-9-enoyl]octadec-9-enamide?
The InChIKey is BFSFOXVFLAJGQM-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(41)39(35-36-40)38(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,40H,3-16,21-36H2,1-2H3/b19-17-,20-18-.
What are the key properties of (Z)-N-(2-hydroxyethyl)-N-[(Z)-octadec-9-enoyl]octadec-9-enamide?
(Z)-N-(2-hydroxyethyl)-N-[(Z)-octadec-9-enoyl]octadec-9-enamide has a molecular weight of 589.99 g/mol, XLogP of 11.41, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-hydroxyethyl)-N-[(Z)-octadec-9-enoyl]octadec-9-enamide is sourced from PubChem (CID 87148172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).