11-nitrosooctadec-12-enal

C18H33NO2 — CID 175313384

IUPAC11-nitrosooctadec-12-enal
SMILESCCCCCC=CC(CCCCCCCCCC=O)N=O
InChIInChI=1S/C18H33NO2/c1-2-3-4-9-12-15-18(19-21)16-13-10-7-5-6-8-11-14-17-20/h12,15,17-18H,2-11,13-14,16H2,1H3
InChIKeyJBVUASVOAORHKS-UHFFFAOYSA-N
MW295.47 g/mol
LogP5.97
Rot. Bonds16

About 11-nitrosooctadec-12-enal

11-nitrosooctadec-12-enal (PubChem CID 175313384) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 11-nitrosooctadec-12-enal.

Molecular Properties

Compound Name11-nitrosooctadec-12-enal
PubChem CID175313384
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name11-nitrosooctadec-12-enal
SMILESCCCCCC=CC(CCCCCCCCCC=O)N=O
InChIInChI=1S/C18H33NO2/c1-2-3-4-9-12-15-18(19-21)16-13-10-7-5-6-8-11-14-17-20/h12,15,17-18H,2-11,13-14,16H2,1H3
InChIKeyJBVUASVOAORHKS-UHFFFAOYSA-N
XLogP5.97
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.47
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 11-nitrosooctadec-12-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-tetradec-7-enal
CID 5283367
tetracos-11-enal
CID 173212441
(E)-hexacos-17-enal
CID 20847611
(Z)-tetradec-8-enal
CID 6430188
(E)-heptadec-6-enal
CID 122214705
(E)-octacos-19-enal
CID 25245229
(E)-octadec-8-enal
CID 5365013
(Z)-pentadec-6-enal
CID 10489351
(E)-15-nitrodocos-16-enal
CID 89267018
(6E,12E)-octadeca-6,12-dienal
CID 10220937
decanal;decane
CID 157361056
2-methylundecanal;tetradecanal
CID 87951053

Frequently Asked Questions

What is the IUPAC name of 11-nitrosooctadec-12-enal?
The IUPAC name of 11-nitrosooctadec-12-enal (CID 175313384) is 11-nitrosooctadec-12-enal.
What is the SMILES notation for 11-nitrosooctadec-12-enal?
The canonical SMILES for 11-nitrosooctadec-12-enal is CCCCCC=CC(CCCCCCCCCC=O)N=O.
What is the InChIKey of 11-nitrosooctadec-12-enal?
The InChIKey is JBVUASVOAORHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2/c1-2-3-4-9-12-15-18(19-21)16-13-10-7-5-6-8-11-14-17-20/h12,15,17-18H,2-11,13-14,16H2,1H3.
What are the key properties of 11-nitrosooctadec-12-enal?
11-nitrosooctadec-12-enal has a molecular weight of 295.47 g/mol, XLogP of 5.97, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-nitrosooctadec-12-enal is sourced from PubChem (CID 175313384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).