octadec-9-enylurea

C19H38N2O — CID 54471170

IUPACoctadec-9-enylurea
SMILESCCCCCCCCC=CCCCCCCCCNC(N)=O
InChIInChI=1S/C19H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)22/h9-10H,2-8,11-18H2,1H3,(H3,20,21,22)
InChIKeyXILUVFYUONGHAD-UHFFFAOYSA-N
MW310.53 g/mol
LogP5.69
Rot. Bonds16

About octadec-9-enylurea

octadec-9-enylurea (PubChem CID 54471170) has the molecular formula C19H38N2O and a molecular weight of 310.53 g/mol. Its IUPAC name is octadec-9-enylurea.

Molecular Properties

Compound Nameoctadec-9-enylurea
PubChem CID54471170
Molecular FormulaC19H38N2O
Molecular Weight310.53 g/mol
Exact Mass310.30
IUPAC Nameoctadec-9-enylurea
SMILESCCCCCCCCC=CCCCCCCCCNC(N)=O
InChIInChI=1S/C19H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)22/h9-10H,2-8,11-18H2,1H3,(H3,20,21,22)
InChIKeyXILUVFYUONGHAD-UHFFFAOYSA-N
XLogP5.69
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.53
LogP ≤ 55.69
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 octadec-9-enylurea?
The IUPAC name of octadec-9-enylurea (CID 54471170) is octadec-9-enylurea.
What is the SMILES notation for octadec-9-enylurea?
The canonical SMILES for octadec-9-enylurea is CCCCCCCCC=CCCCCCCCCNC(N)=O.
What is the InChIKey of octadec-9-enylurea?
The InChIKey is XILUVFYUONGHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(20)22/h9-10H,2-8,11-18H2,1H3,(H3,20,21,22).
What are the key properties of octadec-9-enylurea?
octadec-9-enylurea has a molecular weight of 310.53 g/mol, XLogP of 5.69, 16 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enylurea is sourced from PubChem (CID 54471170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).