octadec-15-enamide;octadec-9-enoic acid

C36H69NO3 — CID 159102720

IUPACoctadec-15-enamide;octadec-9-enoic acid
SMILESCCC=CCCCCCCCCCCCCCC(N)=O.CCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H35NO.C18H34O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4H,2,5-17H2,1H3,(H2,19,20);9-10H,2-8,11-17H2,1H3,(H,19,20)
InChIKeyKDMHIPYCTUEPGW-UHFFFAOYSA-N
MW563.95 g/mol
LogP11.62
Rot. Bonds30

About octadec-15-enamide;octadec-9-enoic acid

octadec-15-enamide;octadec-9-enoic acid (PubChem CID 159102720) has the molecular formula C36H69NO3 and a molecular weight of 563.95 g/mol. Its IUPAC name is octadec-15-enamide;octadec-9-enoic acid.

Molecular Properties

Compound Nameoctadec-15-enamide;octadec-9-enoic acid
PubChem CID159102720
Molecular FormulaC36H69NO3
Molecular Weight563.95 g/mol
Exact Mass563.53
IUPAC Nameoctadec-15-enamide;octadec-9-enoic acid
SMILESCCC=CCCCCCCCCCCCCCC(N)=O.CCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H35NO.C18H34O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4H,2,5-17H2,1H3,(H2,19,20);9-10H,2-8,11-17H2,1H3,(H,19,20)
InChIKeyKDMHIPYCTUEPGW-UHFFFAOYSA-N
XLogP11.62
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.95
LogP ≤ 511.62
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

octadecanamide;octadec-9-enoic acid
CID 173130068
ethene;octadecanoic acid;(Z)-octadec-9-enamide
CID 174797069
(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;(9Z,12Z,15Z)-octadeca-9,12,15-trienoic acid
CID 87369263
(9E,12E,15E)-octadeca-9,12,15-trienoic acid;(E)-octadec-9-enoic acid
CID 88741992
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116
docosa-7,15-dienoic acid
CID 71359760
heptacos-7-enoic acid
CID 169277112
(Z)-(1,2,3,7,8-13C5)octadec-9-enoic acid
CID 117064632
(Z)-tricos-15-enamide
CID 155109212
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136

Frequently Asked Questions

What is the IUPAC name of octadec-15-enamide;octadec-9-enoic acid?
The IUPAC name of octadec-15-enamide;octadec-9-enoic acid (CID 159102720) is octadec-15-enamide;octadec-9-enoic acid.
What is the SMILES notation for octadec-15-enamide;octadec-9-enoic acid?
The canonical SMILES for octadec-15-enamide;octadec-9-enoic acid is CCC=CCCCCCCCCCCCCCC(N)=O.CCCCCCCCC=CCCCCCCCC(=O)O.
What is the InChIKey of octadec-15-enamide;octadec-9-enoic acid?
The InChIKey is KDMHIPYCTUEPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO.C18H34O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4H,2,5-17H2,1H3,(H2,19,20);9-10H,2-8,11-17H2,1H3,(H,19,20).
What are the key properties of octadec-15-enamide;octadec-9-enoic acid?
octadec-15-enamide;octadec-9-enoic acid has a molecular weight of 563.95 g/mol, XLogP of 11.62, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-15-enamide;octadec-9-enoic acid is sourced from PubChem (CID 159102720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).