(Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]heptacos-12-enamide

C46H89NO3 — CID 138291503

IUPAC(Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]heptacos-12-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCC
InChIInChI=1S/C46H89NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h24-25,39,41,44-45,48-49H,3-23,26-38,40,42-43H2,1-2H3,(H,47,50)/b25-24-,41-39+
InChIKeyWSWWGKKLBGNUIS-OCVNVDQCSA-N
MW704.22 g/mol
LogP14.02
Rot. Bonds41

About (Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]heptacos-12-enamide

(Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]heptacos-12-enamide (PubChem CID 138291503) has the molecular formula C46H89NO3 and a molecular weight of 704.22 g/mol. Its IUPAC name is (Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]heptacos-12-enamide.

Molecular Properties

Compound Name(Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]heptacos-12-enamide
PubChem CID138291503
Molecular FormulaC46H89NO3
Molecular Weight704.22 g/mol
Exact Mass703.68
IUPAC Name(Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]heptacos-12-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCC
InChIInChI=1S/C46H89NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h24-25,39,41,44-45,48-49H,3-23,26-38,40,42-43H2,1-2H3,(H,47,50)/b25-24-,41-39+
InChIKeyWSWWGKKLBGNUIS-OCVNVDQCSA-N
XLogP14.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.22
LogP ≤ 514.02
H-Bond Donors ≤ 53
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-[(E)-1,3-dihydroxynonadec-4-en-2-yl]heptacos-12-enamide?
The IUPAC name of (Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]heptacos-12-enamide (CID 138291503) is (Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]heptacos-12-enamide.
What is the SMILES notation for (Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]heptacos-12-enamide?
The canonical SMILES for (Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]heptacos-12-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCC(=O)NC(CO)C(O)/C=C/CCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]heptacos-12-enamide?
The InChIKey is WSWWGKKLBGNUIS-OCVNVDQCSA-N. The full InChI is InChI=1S/C46H89NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-18-16-14-12-10-8-6-4-2/h24-25,39,41,44-45,48-49H,3-23,26-38,40,42-43H2,1-2H3,(H,47,50)/b25-24-,41-39+.
What are the key properties of (Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]heptacos-12-enamide?
(Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]heptacos-12-enamide has a molecular weight of 704.22 g/mol, XLogP of 14.02, 41 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(E)-1,3-dihydroxynonadec-4-en-2-yl]heptacos-12-enamide is sourced from PubChem (CID 138291503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).