3-Ethylhex-2-ene;urea

C₉H₂₀N₂O — CID 159029500

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 Name: 3-Ethylhex-2-ene;urea
• PubChem CID: 159029500
• Molecular Formula: C₉H₂₀N₂O
• Molecular Weight: 172.27 g/mol
• Exact Mass: 172.16
• IUPAC Name: 3-ethylhex-2-ene;urea
• SMILES: CC=C(CC)CCC.NC(N)=O
• InChI: 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)
• InChIKey: JURVQSWRNIUSFB-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 69.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	172.27
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

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).

Sources

• PubChem CID 159029500 — identifiers, structure, computed properties (public domain)

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