(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docos-13-enamide

C40H79NO3 — CID 53481048

IUPAC(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docos-13-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,38-39,42-43H,3-16,19-37H2,1-2H3,(H,41,44)/b18-17-/t38-,39+/m0/s1
InChIKeyAOHMXFJFQLUIJL-RDUWXOKWSA-N
MW622.08 g/mol
LogP11.90
Rot. Bonds36

About (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docos-13-enamide

(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docos-13-enamide (PubChem CID 53481048) has the molecular formula C40H79NO3 and a molecular weight of 622.08 g/mol. Its IUPAC name is (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docos-13-enamide.

Molecular Properties

Compound Name(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docos-13-enamide
PubChem CID53481048
Molecular FormulaC40H79NO3
Molecular Weight622.08 g/mol
Exact Mass621.61
IUPAC Name(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docos-13-enamide
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,38-39,42-43H,3-16,19-37H2,1-2H3,(H,41,44)/b18-17-/t38-,39+/m0/s1
InChIKeyAOHMXFJFQLUIJL-RDUWXOKWSA-N
XLogP11.90
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.08
LogP ≤ 511.90
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]docos-13-enamide?
The IUPAC name of (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docos-13-enamide (CID 53481048) is (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docos-13-enamide.
What is the SMILES notation for (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docos-13-enamide?
The canonical SMILES for (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docos-13-enamide is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docos-13-enamide?
The InChIKey is AOHMXFJFQLUIJL-RDUWXOKWSA-N. The full InChI is InChI=1S/C40H79NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-40(44)41-38(37-42)39(43)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h17-18,38-39,42-43H,3-16,19-37H2,1-2H3,(H,41,44)/b18-17-/t38-,39+/m0/s1.
What are the key properties of (Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docos-13-enamide?
(Z)-N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]docos-13-enamide has a molecular weight of 622.08 g/mol, XLogP of 11.90, 36 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]docos-13-enamide is sourced from PubChem (CID 53481048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).