N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexacosanamide

C44H87NO3 — CID 5283570

IUPACN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H87NO3/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(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,42-43,46-47H,3-36,38,40-41H2,1-2H3,(H,45,48)/b39-37+/t42-,43+/m0/s1
InChIKeyCJROVRTUSFQVMR-GVOPMEMSSA-N
MW678.18 g/mol
LogP13.46
Rot. Bonds40

About N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexacosanamide

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexacosanamide (PubChem CID 5283570) has the molecular formula C44H87NO3 and a molecular weight of 678.18 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexacosanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexacosanamide
PubChem CID5283570
Molecular FormulaC44H87NO3
Molecular Weight678.18 g/mol
Exact Mass677.67
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexacosanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H87NO3/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(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,42-43,46-47H,3-36,38,40-41H2,1-2H3,(H,45,48)/b39-37+/t42-,43+/m0/s1
InChIKeyCJROVRTUSFQVMR-GVOPMEMSSA-N
XLogP13.46
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.18
LogP ≤ 513.46
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 N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexacosanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexacosanamide (CID 5283570) is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexacosanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexacosanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexacosanamide is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexacosanamide?
The InChIKey is CJROVRTUSFQVMR-GVOPMEMSSA-N. The full InChI is InChI=1S/C44H87NO3/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(48)45-42(41-46)43(47)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2/h37,39,42-43,46-47H,3-36,38,40-41H2,1-2H3,(H,45,48)/b39-37+/t42-,43+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexacosanamide?
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexacosanamide has a molecular weight of 678.18 g/mol, XLogP of 13.46, 40 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexacosanamide is sourced from PubChem (CID 5283570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).