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

C34H67NO3 — CID 11092732

IUPACN-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]icosanamide
SMILESCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H67NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1
InChIKeyDLTXHYMYPKOZOA-TURZORIXSA-N
MW537.91 g/mol
LogP9.56
Rot. Bonds30

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

N-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]icosanamide (PubChem CID 11092732) has the molecular formula C34H67NO3 and a molecular weight of 537.91 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]icosanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]icosanamide
PubChem CID11092732
Molecular FormulaC34H67NO3
Molecular Weight537.91 g/mol
Exact Mass537.51
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]icosanamide
SMILESCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H67NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1
InChIKeyDLTXHYMYPKOZOA-TURZORIXSA-N
XLogP9.56
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.91
LogP ≤ 59.56
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-dihydroxytetradec-4-en-2-yl]icosanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]icosanamide (CID 11092732) is N-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]icosanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]icosanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]icosanamide is CCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]icosanamide?
The InChIKey is DLTXHYMYPKOZOA-TURZORIXSA-N. The full InChI is InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-26-28-30-34(38)35-32(31-36)33(37)29-27-25-23-21-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]icosanamide?
N-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]icosanamide has a molecular weight of 537.91 g/mol, XLogP of 9.56, 30 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-dihydroxytetradec-4-en-2-yl]icosanamide is sourced from PubChem (CID 11092732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).