(Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyheptacos-12-enamide

C45H89NO4 — CID 138192321

IUPAC(Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyheptacos-12-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C45H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(49)45(50)46-42(41-47)43(48)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h23-24,42-44,47-49H,3-22,25-41H2,1-2H3,(H,46,50)/b24-23-
InChIKeyKDIHHGGPZYOWDF-VHXPQNKSSA-N
MW708.21 g/mol
LogP12.82
Rot. Bonds41

About (Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyheptacos-12-enamide

(Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyheptacos-12-enamide (PubChem CID 138192321) has the molecular formula C45H89NO4 and a molecular weight of 708.21 g/mol. Its IUPAC name is (Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyheptacos-12-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyheptacos-12-enamide
PubChem CID138192321
Molecular FormulaC45H89NO4
Molecular Weight708.21 g/mol
Exact Mass707.68
IUPAC Name(Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyheptacos-12-enamide
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C45H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(49)45(50)46-42(41-47)43(48)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h23-24,42-44,47-49H,3-22,25-41H2,1-2H3,(H,46,50)/b24-23-
InChIKeyKDIHHGGPZYOWDF-VHXPQNKSSA-N
XLogP12.82
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.21
LogP ≤ 512.82
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-dihydroxyheptadecan-2-yl)-2-hydroxypentadec-9-enamide
CID 138295476
(Z)-N-(1,3-dihydroxydocosan-2-yl)-2-hydroxypentadec-9-enamide
CID 138278115
(Z)-N-(1,3-dihydroxynonacosan-2-yl)-2-hydroxyhexacos-11-enamide
CID 138303619
(Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxypentacos-11-enamide
CID 138266026
(Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxynonadec-9-enamide
CID 138134982
(Z)-N-(1,3-dihydroxyhexadecan-2-yl)-2-hydroxyoctatriacont-21-enamide
CID 138212666
(Z)-N-(1,3-dihydroxynonadecan-2-yl)-2-hydroxyoctatriacont-21-enamide
CID 138279941
(Z)-N-(1,3-dihydroxyheptacosan-2-yl)-2-hydroxytricos-11-enamide
CID 138277509
(Z)-N-(1,3-dihydroxytetradecan-2-yl)-2-hydroxydocos-11-enamide
CID 138247363
(Z)-N-(1,3-dihydroxyhenicosan-2-yl)-2-hydroxypentacos-11-enamide
CID 138199570
(Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyicos-11-enamide
CID 138164665
(Z)-N-(1,3-dihydroxytricosan-2-yl)-2-hydroxypentatriacont-20-enamide
CID 138280332

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyheptacos-12-enamide?
The IUPAC name of (Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyheptacos-12-enamide (CID 138192321) is (Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyheptacos-12-enamide.
What is the SMILES notation for (Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyheptacos-12-enamide?
The canonical SMILES for (Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyheptacos-12-enamide is CCCCCCCCCCCCCC/C=C\CCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyheptacos-12-enamide?
The InChIKey is KDIHHGGPZYOWDF-VHXPQNKSSA-N. The full InChI is InChI=1S/C45H89NO4/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-44(49)45(50)46-42(41-47)43(48)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h23-24,42-44,47-49H,3-22,25-41H2,1-2H3,(H,46,50)/b24-23-.
What are the key properties of (Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyheptacos-12-enamide?
(Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyheptacos-12-enamide has a molecular weight of 708.21 g/mol, XLogP of 12.82, 41 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-dihydroxyoctadecan-2-yl)-2-hydroxyheptacos-12-enamide is sourced from PubChem (CID 138192321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).