octadeca-9,12,15-trienylurea

C19H34N2O — CID 54093804

IUPACoctadeca-9,12,15-trienylurea
SMILESCCC=CCC=CCC=CCCCCCCCCNC(N)=O
InChIInChI=1S/C19H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)22/h3-4,6-7,9-10H,2,5,8,11-18H2,1H3,(H3,20,21,22)
InChIKeyMVRPEHNGDMSSMV-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.24
Rot. Bonds14

About octadeca-9,12,15-trienylurea

octadeca-9,12,15-trienylurea (PubChem CID 54093804) has the molecular formula C19H34N2O and a molecular weight of 306.49 g/mol. Its IUPAC name is octadeca-9,12,15-trienylurea.

Molecular Properties

Compound Nameoctadeca-9,12,15-trienylurea
PubChem CID54093804
Molecular FormulaC19H34N2O
Molecular Weight306.49 g/mol
Exact Mass306.27
IUPAC Nameoctadeca-9,12,15-trienylurea
SMILESCCC=CCC=CCC=CCCCCCCCCNC(N)=O
InChIInChI=1S/C19H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)22/h3-4,6-7,9-10H,2,5,8,11-18H2,1H3,(H3,20,21,22)
InChIKeyMVRPEHNGDMSSMV-UHFFFAOYSA-N
XLogP5.24
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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 octadeca-9,12,15-trienylurea?
The IUPAC name of octadeca-9,12,15-trienylurea (CID 54093804) is octadeca-9,12,15-trienylurea.
What is the SMILES notation for octadeca-9,12,15-trienylurea?
The canonical SMILES for octadeca-9,12,15-trienylurea is CCC=CCC=CCC=CCCCCCCCCNC(N)=O.
What is the InChIKey of octadeca-9,12,15-trienylurea?
The InChIKey is MVRPEHNGDMSSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)22/h3-4,6-7,9-10H,2,5,8,11-18H2,1H3,(H3,20,21,22).
What are the key properties of octadeca-9,12,15-trienylurea?
octadeca-9,12,15-trienylurea has a molecular weight of 306.49 g/mol, XLogP of 5.24, 14 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadeca-9,12,15-trienylurea is sourced from PubChem (CID 54093804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).