N-[(E,2S,3R)-1,3-dihydroxyoctadec-6-en-2-yl]octanamide

C26H51NO3 — CID 10960882

IUPACN-[(E,2S,3R)-1,3-dihydroxyoctadec-6-en-2-yl]octanamide
SMILESCCCCCCCCCCC/C=C/CC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC
InChIInChI=1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h16,18,24-25,28-29H,3-15,17,19-23H2,1-2H3,(H,27,30)/b18-16+/t24-,25+/m0/s1
InChIKeyTWLKQCNRQYHRIY-CMUYLPBGSA-N
MW425.70 g/mol
LogP6.44
Rot. Bonds22

About N-[(E,2S,3R)-1,3-dihydroxyoctadec-6-en-2-yl]octanamide

N-[(E,2S,3R)-1,3-dihydroxyoctadec-6-en-2-yl]octanamide (PubChem CID 10960882) has the molecular formula C26H51NO3 and a molecular weight of 425.70 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyoctadec-6-en-2-yl]octanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-6-en-2-yl]octanamide
PubChem CID10960882
Molecular FormulaC26H51NO3
Molecular Weight425.70 g/mol
Exact Mass425.39
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-6-en-2-yl]octanamide
SMILESCCCCCCCCCCC/C=C/CC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC
InChIInChI=1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h16,18,24-25,28-29H,3-15,17,19-23H2,1-2H3,(H,27,30)/b18-16+/t24-,25+/m0/s1
InChIKeyTWLKQCNRQYHRIY-CMUYLPBGSA-N
XLogP6.44
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.70
LogP ≤ 56.44
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-6-en-2-yl]octanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-6-en-2-yl]octanamide (CID 10960882) is N-[(E,2S,3R)-1,3-dihydroxyoctadec-6-en-2-yl]octanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyoctadec-6-en-2-yl]octanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyoctadec-6-en-2-yl]octanamide is CCCCCCCCCCC/C=C/CC[C@@H](O)[C@H](CO)NC(=O)CCCCCCC.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyoctadec-6-en-2-yl]octanamide?
The InChIKey is TWLKQCNRQYHRIY-CMUYLPBGSA-N. The full InChI is InChI=1S/C26H51NO3/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-25(29)24(23-28)27-26(30)22-20-17-8-6-4-2/h16,18,24-25,28-29H,3-15,17,19-23H2,1-2H3,(H,27,30)/b18-16+/t24-,25+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyoctadec-6-en-2-yl]octanamide?
N-[(E,2S,3R)-1,3-dihydroxyoctadec-6-en-2-yl]octanamide has a molecular weight of 425.70 g/mol, XLogP of 6.44, 22 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-6-en-2-yl]octanamide is sourced from PubChem (CID 10960882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).