3-ethylhex-2-ene;urea

C9H20N2O — CID 159029500

IUPAC3-ethylhex-2-ene;urea
SMILESCC=C(CC)CCC.NC(N)=O
InChIInChI=1S/C8H16.CH4N2O/c1-4-7-8(5-2)6-3;2-1(3)4/h5H,4,6-7H2,1-3H3;(H4,2,3,4)
InChIKeyJURVQSWRNIUSFB-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.17
Rot. Bonds3

About 3-ethylhex-2-ene;urea

3-ethylhex-2-ene;urea (PubChem CID 159029500) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-ethylhex-2-ene;urea.

Molecular Properties

Compound Name3-ethylhex-2-ene;urea
PubChem CID159029500
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name3-ethylhex-2-ene;urea
SMILESCC=C(CC)CCC.NC(N)=O
InChIInChI=1S/C8H16.CH4N2O/c1-4-7-8(5-2)6-3;2-1(3)4/h5H,4,6-7H2,1-3H3;(H4,2,3,4)
InChIKeyJURVQSWRNIUSFB-UHFFFAOYSA-N
XLogP2.17
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
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 3-ethylhex-2-ene;urea?
The IUPAC name of 3-ethylhex-2-ene;urea (CID 159029500) is 3-ethylhex-2-ene;urea.
What is the SMILES notation for 3-ethylhex-2-ene;urea?
The canonical SMILES for 3-ethylhex-2-ene;urea is CC=C(CC)CCC.NC(N)=O.
What is the InChIKey of 3-ethylhex-2-ene;urea?
The InChIKey is JURVQSWRNIUSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.CH4N2O/c1-4-7-8(5-2)6-3;2-1(3)4/h5H,4,6-7H2,1-3H3;(H4,2,3,4).
What are the key properties of 3-ethylhex-2-ene;urea?
3-ethylhex-2-ene;urea has a molecular weight of 172.27 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhex-2-ene;urea is sourced from PubChem (CID 159029500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).