(Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide

C70H139NO3 — CID 138179453

IUPAC(Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide
SMILESCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C70H139NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64-66-70(74)71-68(67-72)69(73)65-63-61-59-57-55-53-51-49-47-45-43-41-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,68-69,72-73H,3-32,35-67H2,1-2H3,(H,71,74)/b34-33-
InChIKeyIPOYTQAFRNNWHM-YHZPTAEISA-N
MW1042.89 g/mol
LogP23.61
Rot. Bonds66

About (Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide

(Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide (PubChem CID 138179453) has the molecular formula C70H139NO3 and a molecular weight of 1042.89 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide
PubChem CID138179453
Molecular FormulaC70H139NO3
Molecular Weight1042.89 g/mol
Exact Mass1042.08
IUPAC Name(Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide
SMILESCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C70H139NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64-66-70(74)71-68(67-72)69(73)65-63-61-59-57-55-53-51-49-47-45-43-41-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,68-69,72-73H,3-32,35-67H2,1-2H3,(H,71,74)/b34-33-
InChIKeyIPOYTQAFRNNWHM-YHZPTAEISA-N
XLogP23.61
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds66
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001042.89
LogP ≤ 523.61
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-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
(Z)-N-(1,3-dihydroxynonacosan-2-yl)tricos-11-enamide
CID 138253528

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide (CID 138179453) is (Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide is CCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide?
The InChIKey is IPOYTQAFRNNWHM-YHZPTAEISA-N. The full InChI is InChI=1S/C70H139NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64-66-70(74)71-68(67-72)69(73)65-63-61-59-57-55-53-51-49-47-45-43-41-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,68-69,72-73H,3-32,35-67H2,1-2H3,(H,71,74)/b34-33-.
What are the key properties of (Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide?
(Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide has a molecular weight of 1042.89 g/mol, XLogP of 23.61, 66 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxytriacontan-2-yl)tetracont-21-enamide is sourced from PubChem (CID 138179453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).