oct-4-ene;urea

C9H20N2O — CID 161109021

IUPACoct-4-ene;urea
SMILESCCCC=CCCC.NC(N)=O
InChIInChI=1S/C8H16.CH4N2O/c1-3-5-7-8-6-4-2;2-1(3)4/h7-8H,3-6H2,1-2H3;(H4,2,3,4)
InChIKeyUJLHWLPCHMWHPD-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.17
Rot. Bonds4

About oct-4-ene;urea

oct-4-ene;urea (PubChem CID 161109021) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is oct-4-ene;urea.

Molecular Properties

Compound Nameoct-4-ene;urea
PubChem CID161109021
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Nameoct-4-ene;urea
SMILESCCCC=CCCC.NC(N)=O
InChIInChI=1S/C8H16.CH4N2O/c1-3-5-7-8-6-4-2;2-1(3)4/h7-8H,3-6H2,1-2H3;(H4,2,3,4)
InChIKeyUJLHWLPCHMWHPD-UHFFFAOYSA-N
XLogP2.17
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oct-4-ene;urea?
The IUPAC name of oct-4-ene;urea (CID 161109021) is oct-4-ene;urea.
What is the SMILES notation for oct-4-ene;urea?
The canonical SMILES for oct-4-ene;urea is CCCC=CCCC.NC(N)=O.
What is the InChIKey of oct-4-ene;urea?
The InChIKey is UJLHWLPCHMWHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.CH4N2O/c1-3-5-7-8-6-4-2;2-1(3)4/h7-8H,3-6H2,1-2H3;(H4,2,3,4).
What are the key properties of oct-4-ene;urea?
oct-4-ene;urea has a molecular weight of 172.27 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for oct-4-ene;urea is sourced from PubChem (CID 161109021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).