N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-3-enyloctanamide

C29H57NO3 — CID 54381682

IUPACN-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-3-enyloctanamide
SMILESCCCCCCCCCCCCC=CCCN(CC(O)CO)C(=O)CC(CC)CCCCC
InChIInChI=1S/C29H57NO3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-23-30(25-28(32)26-31)29(33)24-27(6-3)22-20-8-5-2/h18-19,27-28,31-32H,4-17,20-26H2,1-3H3
InChIKeyVAIZBJGTHFWOHL-UHFFFAOYSA-N
MW467.78 g/mol
LogP7.42
Rot. Bonds24

About N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-3-enyloctanamide

N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-3-enyloctanamide (PubChem CID 54381682) has the molecular formula C29H57NO3 and a molecular weight of 467.78 g/mol. Its IUPAC name is N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-3-enyloctanamide.

Molecular Properties

Compound NameN-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-3-enyloctanamide
PubChem CID54381682
Molecular FormulaC29H57NO3
Molecular Weight467.78 g/mol
Exact Mass467.43
IUPAC NameN-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-3-enyloctanamide
SMILESCCCCCCCCCCCCC=CCCN(CC(O)CO)C(=O)CC(CC)CCCCC
InChIInChI=1S/C29H57NO3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-23-30(25-28(32)26-31)29(33)24-27(6-3)22-20-8-5-2/h18-19,27-28,31-32H,4-17,20-26H2,1-3H3
InChIKeyVAIZBJGTHFWOHL-UHFFFAOYSA-N
XLogP7.42
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.78
LogP ≤ 57.42
H-Bond Donors ≤ 52
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-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-3-enyloctanamide?
The IUPAC name of N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-3-enyloctanamide (CID 54381682) is N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-3-enyloctanamide.
What is the SMILES notation for N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-3-enyloctanamide?
The canonical SMILES for N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-3-enyloctanamide is CCCCCCCCCCCCC=CCCN(CC(O)CO)C(=O)CC(CC)CCCCC.
What is the InChIKey of N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-3-enyloctanamide?
The InChIKey is VAIZBJGTHFWOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57NO3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-23-30(25-28(32)26-31)29(33)24-27(6-3)22-20-8-5-2/h18-19,27-28,31-32H,4-17,20-26H2,1-3H3.
What are the key properties of N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-3-enyloctanamide?
N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-3-enyloctanamide has a molecular weight of 467.78 g/mol, XLogP of 7.42, 24 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydroxypropyl)-3-ethyl-N-hexadec-3-enyloctanamide is sourced from PubChem (CID 54381682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).