(Z)-N-(1,3-dihydroxytricosan-2-yl)-3-hydroxynonadec-9-enamide

C42H83NO4 — CID 138190022

IUPAC(Z)-N-(1,3-dihydroxytricosan-2-yl)-3-hydroxynonadec-9-enamide
SMILESCCCCCCCCC/C=C\CCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-41(46)40(38-44)43-42(47)37-39(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h23,25,39-41,44-46H,3-22,24,26-38H2,1-2H3,(H,43,47)/b25-23-
InChIKeyJWFWQHZKCXTNHQ-BZZOAKBMSA-N
MW666.13 g/mol
LogP11.65
Rot. Bonds38

About (Z)-N-(1,3-dihydroxytricosan-2-yl)-3-hydroxynonadec-9-enamide

(Z)-N-(1,3-dihydroxytricosan-2-yl)-3-hydroxynonadec-9-enamide (PubChem CID 138190022) has the molecular formula C42H83NO4 and a molecular weight of 666.13 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxytricosan-2-yl)-3-hydroxynonadec-9-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxytricosan-2-yl)-3-hydroxynonadec-9-enamide
PubChem CID138190022
Molecular FormulaC42H83NO4
Molecular Weight666.13 g/mol
Exact Mass665.63
IUPAC Name(Z)-N-(1,3-dihydroxytricosan-2-yl)-3-hydroxynonadec-9-enamide
SMILESCCCCCCCCC/C=C\CCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-41(46)40(38-44)43-42(47)37-39(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h23,25,39-41,44-46H,3-22,24,26-38H2,1-2H3,(H,43,47)/b25-23-
InChIKeyJWFWQHZKCXTNHQ-BZZOAKBMSA-N
XLogP11.65
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.13
LogP ≤ 511.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxytritriacont-18-enamide
CID 138211408
(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxyhexatriacont-21-enamide
CID 138231062
(Z)-N-(1,3-dihydroxypentadecan-2-yl)-3-hydroxyhentriacont-16-enamide
CID 138144655
(Z)-N-(1,3-dihydroxyheptadecan-2-yl)-3-hydroxynonacos-14-enamide
CID 138147325
(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyicos-11-enamide
CID 138234394
(Z)-N-(1,3-dihydroxypentacosan-2-yl)-3-hydroxytetracont-21-enamide
CID 138315357
(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-3-hydroxytricos-11-enamide
CID 138184355
(Z)-N-(1,3-dihydroxynonadecan-2-yl)-3-hydroxynonadec-9-enamide
CID 138237015
(Z)-N-(1,3-dihydroxyheptacosan-2-yl)-3-hydroxypentacos-11-enamide
CID 138190789
(Z)-N-(1,3-dihydroxyhexacosan-2-yl)-3-hydroxyoctatriacont-21-enamide
CID 138240563
(Z)-N-(1,3-dihydroxytriacontan-2-yl)-3-hydroxyicos-11-enamide
CID 138316465
(Z)-N-(1,3-dihydroxytetradecan-2-yl)-3-hydroxyhexacos-11-enamide
CID 138165121

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-dihydroxytricosan-2-yl)-3-hydroxynonadec-9-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxytricosan-2-yl)-3-hydroxynonadec-9-enamide (CID 138190022) is (Z)-N-(1,3-dihydroxytricosan-2-yl)-3-hydroxynonadec-9-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxytricosan-2-yl)-3-hydroxynonadec-9-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxytricosan-2-yl)-3-hydroxynonadec-9-enamide is CCCCCCCCC/C=C\CCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxytricosan-2-yl)-3-hydroxynonadec-9-enamide?
The InChIKey is JWFWQHZKCXTNHQ-BZZOAKBMSA-N. The full InChI is InChI=1S/C42H83NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-41(46)40(38-44)43-42(47)37-39(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h23,25,39-41,44-46H,3-22,24,26-38H2,1-2H3,(H,43,47)/b25-23-.
What are the key properties of (Z)-N-(1,3-dihydroxytricosan-2-yl)-3-hydroxynonadec-9-enamide?
(Z)-N-(1,3-dihydroxytricosan-2-yl)-3-hydroxynonadec-9-enamide has a molecular weight of 666.13 g/mol, XLogP of 11.65, 38 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxytricosan-2-yl)-3-hydroxynonadec-9-enamide is sourced from PubChem (CID 138190022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).