(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide

C42H83NO3 — CID 5283576

IUPAC(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,40-41,44-45H,3-16,19-39H2,1-2H3,(H,43,46)/b18-17-/t40-,41+/m0/s1
InChIKeyYUULKFVZRXQHPM-ATHUGRIKSA-N
MW650.13 g/mol
LogP12.68
Rot. Bonds38

About (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide

(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide (PubChem CID 5283576) has the molecular formula C42H83NO3 and a molecular weight of 650.13 g/mol. Its IUPAC name is (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide
PubChem CID5283576
Molecular FormulaC42H83NO3
Molecular Weight650.13 g/mol
Exact Mass649.64
IUPAC Name(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,40-41,44-45H,3-16,19-39H2,1-2H3,(H,43,46)/b18-17-/t40-,41+/m0/s1
InChIKeyYUULKFVZRXQHPM-ATHUGRIKSA-N
XLogP12.68
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.13
LogP ≤ 512.68
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-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide?
The IUPAC name of (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide (CID 5283576) is (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide.
What is the SMILES notation for (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide?
The canonical SMILES for (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide is CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide?
The InChIKey is YUULKFVZRXQHPM-ATHUGRIKSA-N. The full InChI is InChI=1S/C42H83NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-42(46)43-40(39-44)41(45)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h17-18,40-41,44-45H,3-16,19-39H2,1-2H3,(H,43,46)/b18-17-/t40-,41+/m0/s1.
What are the key properties of (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide?
(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide has a molecular weight of 650.13 g/mol, XLogP of 12.68, 38 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]tetracos-15-enamide is sourced from PubChem (CID 5283576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).