(Z)-N-(1,3-dihydroxynonacosan-2-yl)tricos-11-enamide

C52H103NO3 — CID 138253528

IUPAC(Z)-N-(1,3-dihydroxynonacosan-2-yl)tricos-11-enamide
SMILESCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H103NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-51(55)50(49-54)53-52(56)48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h24,30,50-51,54-55H,3-23,25-29,31-49H2,1-2H3,(H,53,56)/b30-24-
InChIKeyRLORAHRFPHLTEC-KRUMMXJUSA-N
MW790.40 g/mol
LogP16.58
Rot. Bonds48

About (Z)-N-(1,3-dihydroxynonacosan-2-yl)tricos-11-enamide

(Z)-N-(1,3-dihydroxynonacosan-2-yl)tricos-11-enamide (PubChem CID 138253528) has the molecular formula C52H103NO3 and a molecular weight of 790.40 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxynonacosan-2-yl)tricos-11-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxynonacosan-2-yl)tricos-11-enamide
PubChem CID138253528
Molecular FormulaC52H103NO3
Molecular Weight790.40 g/mol
Exact Mass789.79
IUPAC Name(Z)-N-(1,3-dihydroxynonacosan-2-yl)tricos-11-enamide
SMILESCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C52H103NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-51(55)50(49-54)53-52(56)48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h24,30,50-51,54-55H,3-23,25-29,31-49H2,1-2H3,(H,53,56)/b30-24-
InChIKeyRLORAHRFPHLTEC-KRUMMXJUSA-N
XLogP16.58
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.40
LogP ≤ 516.58
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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Related Compounds

(E)-N-[(E,2S,3R)-1,3-dihydroxypentadec-8-en-2-yl]heptadec-9-enamide
CID 134718796
(Z)-N-(1,3-dihydroxyhenicosan-2-yl)hexacos-11-enamide
CID 138167486
(Z)-N-(1,3-dihydroxytetracosan-2-yl)dotriacont-17-enamide
CID 138237627
(Z)-N-(1,3-dihydroxynonadecan-2-yl)octatriacont-21-enamide
CID 138176761
(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-8-en-2-yl]octadec-9-enamide
CID 134728234
(Z)-N-(1,3-dihydroxytriacontan-2-yl)hentriacont-16-enamide
CID 138217133
(Z)-N-(1,3-dihydroxyhexadecan-2-yl)nonacos-14-enamide
CID 138179430
(Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide
CID 138179453
(Z)-N-(1,3-dihydroxypentadecan-2-yl)nonadec-9-enamide
CID 138242533
(E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-8-en-2-yl]icos-11-enamide
CID 134734474
(Z)-N-(1,3-dihydroxydocosan-2-yl)hexadec-7-enamide
CID 138241812
N-[(E,2S,3R)-1,3-dihydroxynonadec-8-en-2-yl]pentadecanamide
CID 134752410

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-dihydroxynonacosan-2-yl)tricos-11-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxynonacosan-2-yl)tricos-11-enamide (CID 138253528) is (Z)-N-(1,3-dihydroxynonacosan-2-yl)tricos-11-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxynonacosan-2-yl)tricos-11-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxynonacosan-2-yl)tricos-11-enamide is CCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxynonacosan-2-yl)tricos-11-enamide?
The InChIKey is RLORAHRFPHLTEC-KRUMMXJUSA-N. The full InChI is InChI=1S/C52H103NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-51(55)50(49-54)53-52(56)48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h24,30,50-51,54-55H,3-23,25-29,31-49H2,1-2H3,(H,53,56)/b30-24-.
What are the key properties of (Z)-N-(1,3-dihydroxynonacosan-2-yl)tricos-11-enamide?
(Z)-N-(1,3-dihydroxynonacosan-2-yl)tricos-11-enamide has a molecular weight of 790.40 g/mol, XLogP of 16.58, 48 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxynonacosan-2-yl)tricos-11-enamide is sourced from PubChem (CID 138253528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).