octadecanamide;octadec-9-enoic acid

C36H71NO3 — CID 173130068

IUPACoctadecanamide;octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(N)=O
InChIInChI=1S/C18H37NO.C18H34O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20);9-10H,2-8,11-17H2,1H3,(H,19,20)
InChIKeyOMHOQPUIRJTZBV-UHFFFAOYSA-N
MW565.97 g/mol
LogP11.84
Rot. Bonds31

About octadecanamide;octadec-9-enoic acid

octadecanamide;octadec-9-enoic acid (PubChem CID 173130068) has the molecular formula C36H71NO3 and a molecular weight of 565.97 g/mol. Its IUPAC name is octadecanamide;octadec-9-enoic acid.

Molecular Properties

Compound Nameoctadecanamide;octadec-9-enoic acid
PubChem CID173130068
Molecular FormulaC36H71NO3
Molecular Weight565.97 g/mol
Exact Mass565.54
IUPAC Nameoctadecanamide;octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(N)=O
InChIInChI=1S/C18H37NO.C18H34O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20);9-10H,2-8,11-17H2,1H3,(H,19,20)
InChIKeyOMHOQPUIRJTZBV-UHFFFAOYSA-N
XLogP11.84
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.97
LogP ≤ 511.84
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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Related Compounds

ethene;octadecanoic acid;(Z)-octadec-9-enamide
CID 174797069
octadec-15-enamide;octadec-9-enoic acid
CID 159102720
(Z)-tetratriacont-9-enamide
CID 86624387
(E)-hexadec-8-enoic acid
CID 6430788
octadec-9-enamide
CID 75990485
triacont-6-enoic acid
CID 169276816
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(E)-icos-11-enamide
CID 5365373
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939

Frequently Asked Questions

What is the IUPAC name of octadecanamide;octadec-9-enoic acid?
The IUPAC name of octadecanamide;octadec-9-enoic acid (CID 173130068) is octadecanamide;octadec-9-enoic acid.
What is the SMILES notation for octadecanamide;octadec-9-enoic acid?
The canonical SMILES for octadecanamide;octadec-9-enoic acid is CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(N)=O.
What is the InChIKey of octadecanamide;octadec-9-enoic acid?
The InChIKey is OMHOQPUIRJTZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO.C18H34O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H2,19,20);9-10H,2-8,11-17H2,1H3,(H,19,20).
What are the key properties of octadecanamide;octadec-9-enoic acid?
octadecanamide;octadec-9-enoic acid has a molecular weight of 565.97 g/mol, XLogP of 11.84, 31 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanamide;octadec-9-enoic acid is sourced from PubChem (CID 173130068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).