N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-30-hydroxytriacontanamide

C48H95NO4 — CID 131708300

IUPACN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-30-hydroxytriacontanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C48H95NO4/c1-2-3-4-5-6-7-8-24-27-30-33-36-39-42-47(52)46(45-51)49-48(53)43-40-37-34-31-28-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-26-29-32-35-38-41-44-50/h39,42,46-47,50-52H,2-38,40-41,43-45H2,1H3,(H,49,53)/b42-39+/t46-,47+/m0/s1
InChIKeyKSVODRGOBYCXKF-HFBOQBPWSA-N
MW750.29 g/mol
LogP14.00
Rot. Bonds45

About N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-30-hydroxytriacontanamide

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-30-hydroxytriacontanamide (PubChem CID 131708300) has the molecular formula C48H95NO4 and a molecular weight of 750.29 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-30-hydroxytriacontanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-30-hydroxytriacontanamide
PubChem CID131708300
Molecular FormulaC48H95NO4
Molecular Weight750.29 g/mol
Exact Mass749.73
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-30-hydroxytriacontanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C48H95NO4/c1-2-3-4-5-6-7-8-24-27-30-33-36-39-42-47(52)46(45-51)49-48(53)43-40-37-34-31-28-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-26-29-32-35-38-41-44-50/h39,42,46-47,50-52H,2-38,40-41,43-45H2,1H3,(H,49,53)/b42-39+/t46-,47+/m0/s1
InChIKeyKSVODRGOBYCXKF-HFBOQBPWSA-N
XLogP14.00
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds45
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.29
LogP ≤ 514.00
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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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-30-hydroxytriacontanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-30-hydroxytriacontanamide (CID 131708300) is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-30-hydroxytriacontanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-30-hydroxytriacontanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-30-hydroxytriacontanamide is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-30-hydroxytriacontanamide?
The InChIKey is KSVODRGOBYCXKF-HFBOQBPWSA-N. The full InChI is InChI=1S/C48H95NO4/c1-2-3-4-5-6-7-8-24-27-30-33-36-39-42-47(52)46(45-51)49-48(53)43-40-37-34-31-28-25-22-20-18-16-14-12-10-9-11-13-15-17-19-21-23-26-29-32-35-38-41-44-50/h39,42,46-47,50-52H,2-38,40-41,43-45H2,1H3,(H,49,53)/b42-39+/t46-,47+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-30-hydroxytriacontanamide?
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-30-hydroxytriacontanamide has a molecular weight of 750.29 g/mol, XLogP of 14.00, 45 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-30-hydroxytriacontanamide is sourced from PubChem (CID 131708300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).