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

C23H45NO3 — CID 46871038

IUPACN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2,2-dimethylpropanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)C(C)(C)C
InChIInChI=1S/C23H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)20(19-25)24-22(27)23(2,3)4/h17-18,20-21,25-26H,5-16,19H2,1-4H3,(H,24,27)/b18-17+/t20-,21+/m0/s1
InChIKeySQWMKANURYLEAZ-BWMVHVDHSA-N
MW383.62 g/mol
LogP5.13
Rot. Bonds16

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

N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2,2-dimethylpropanamide (PubChem CID 46871038) has the molecular formula C23H45NO3 and a molecular weight of 383.62 g/mol. Its IUPAC name is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2,2-dimethylpropanamide
PubChem CID46871038
Molecular FormulaC23H45NO3
Molecular Weight383.62 g/mol
Exact Mass383.34
IUPAC NameN-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2,2-dimethylpropanamide
SMILESCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)C(C)(C)C
InChIInChI=1S/C23H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)20(19-25)24-22(27)23(2,3)4/h17-18,20-21,25-26H,5-16,19H2,1-4H3,(H,24,27)/b18-17+/t20-,21+/m0/s1
InChIKeySQWMKANURYLEAZ-BWMVHVDHSA-N
XLogP5.13
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.62
LogP ≤ 55.13
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]-2,2-dimethylpropanamide?
The IUPAC name of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2,2-dimethylpropanamide (CID 46871038) is N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2,2-dimethylpropanamide is CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)C(C)(C)C.
What is the InChIKey of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2,2-dimethylpropanamide?
The InChIKey is SQWMKANURYLEAZ-BWMVHVDHSA-N. The full InChI is InChI=1S/C23H45NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)20(19-25)24-22(27)23(2,3)4/h17-18,20-21,25-26H,5-16,19H2,1-4H3,(H,24,27)/b18-17+/t20-,21+/m0/s1.
What are the key properties of N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2,2-dimethylpropanamide?
N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]-2,2-dimethylpropanamide has a molecular weight of 383.62 g/mol, XLogP of 5.13, 16 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]-2,2-dimethylpropanamide is sourced from PubChem (CID 46871038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).