(E)-N-(1-hydroxybutan-2-yl)octadec-9-enamide

C22H43NO2 — CID 18431691

IUPAC(E)-N-(1-hydroxybutan-2-yl)octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NC(CC)CO
InChIInChI=1S/C22H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-21(4-2)20-24/h11-12,21,24H,3-10,13-20H2,1-2H3,(H,23,25)/b12-11+
InChIKeyZSVOLSYADUOPEE-VAWYXSNFSA-N
MW353.59 g/mol
LogP5.91
Rot. Bonds18

About (E)-N-(1-hydroxybutan-2-yl)octadec-9-enamide

(E)-N-(1-hydroxybutan-2-yl)octadec-9-enamide (PubChem CID 18431691) has the molecular formula C22H43NO2 and a molecular weight of 353.59 g/mol. Its IUPAC name is (E)-N-(1-hydroxybutan-2-yl)octadec-9-enamide.

Molecular Properties

Compound Name(E)-N-(1-hydroxybutan-2-yl)octadec-9-enamide
PubChem CID18431691
Molecular FormulaC22H43NO2
Molecular Weight353.59 g/mol
Exact Mass353.33
IUPAC Name(E)-N-(1-hydroxybutan-2-yl)octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NC(CC)CO
InChIInChI=1S/C22H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-21(4-2)20-24/h11-12,21,24H,3-10,13-20H2,1-2H3,(H,23,25)/b12-11+
InChIKeyZSVOLSYADUOPEE-VAWYXSNFSA-N
XLogP5.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (E)-N-(1-hydroxybutan-2-yl)octadec-9-enamide?
The IUPAC name of (E)-N-(1-hydroxybutan-2-yl)octadec-9-enamide (CID 18431691) is (E)-N-(1-hydroxybutan-2-yl)octadec-9-enamide.
What is the SMILES notation for (E)-N-(1-hydroxybutan-2-yl)octadec-9-enamide?
The canonical SMILES for (E)-N-(1-hydroxybutan-2-yl)octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)NC(CC)CO.
What is the InChIKey of (E)-N-(1-hydroxybutan-2-yl)octadec-9-enamide?
The InChIKey is ZSVOLSYADUOPEE-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-21(4-2)20-24/h11-12,21,24H,3-10,13-20H2,1-2H3,(H,23,25)/b12-11+.
What are the key properties of (E)-N-(1-hydroxybutan-2-yl)octadec-9-enamide?
(E)-N-(1-hydroxybutan-2-yl)octadec-9-enamide has a molecular weight of 353.59 g/mol, XLogP of 5.91, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-hydroxybutan-2-yl)octadec-9-enamide is sourced from PubChem (CID 18431691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).