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

C36H71NO3 — CID 5283565

IUPACN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadecanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1
InChIKeyVODZWWMEJITOND-NXCSZAMKSA-N
MW565.97 g/mol
LogP10.34
Rot. Bonds32

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

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadecanamide (PubChem CID 5283565) has the molecular formula C36H71NO3 and a molecular weight of 565.97 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadecanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadecanamide
PubChem CID5283565
Molecular FormulaC36H71NO3
Molecular Weight565.97 g/mol
Exact Mass565.54
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadecanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1
InChIKeyVODZWWMEJITOND-NXCSZAMKSA-N
XLogP10.34
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.97
LogP ≤ 510.34
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]octadecanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadecanamide (CID 5283565) is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadecanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadecanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadecanamide is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadecanamide?
The InChIKey is VODZWWMEJITOND-NXCSZAMKSA-N. The full InChI is InChI=1S/C36H71NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h29,31,34-35,38-39H,3-28,30,32-33H2,1-2H3,(H,37,40)/b31-29+/t34-,35+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadecanamide?
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadecanamide has a molecular weight of 565.97 g/mol, XLogP of 10.34, 32 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]octadecanamide is sourced from PubChem (CID 5283565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).