3-ethyl-7-methylnona-2,5,6-triene

C12H20 — CID 123494363

IUPAC3-ethyl-7-methylnona-2,5,6-triene
SMILESCC=C(CC)CC=C=C(C)CC
InChIInChI=1S/C12H20/c1-5-11(4)9-8-10-12(6-2)7-3/h6,8H,5,7,10H2,1-4H3
InChIKeyXQPUSOCELAETIZ-UHFFFAOYSA-N
MW164.29 g/mol
LogP4.24
Rot. Bonds4

About 3-ethyl-7-methylnona-2,5,6-triene

3-ethyl-7-methylnona-2,5,6-triene (PubChem CID 123494363) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 3-ethyl-7-methylnona-2,5,6-triene.

Molecular Properties

Compound Name3-ethyl-7-methylnona-2,5,6-triene
PubChem CID123494363
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name3-ethyl-7-methylnona-2,5,6-triene
SMILESCC=C(CC)CC=C=C(C)CC
InChIInChI=1S/C12H20/c1-5-11(4)9-8-10-12(6-2)7-3/h6,8H,5,7,10H2,1-4H3
InChIKeyXQPUSOCELAETIZ-UHFFFAOYSA-N
XLogP4.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-ethyl-7-methylnona-2,5,6-triene?
The IUPAC name of 3-ethyl-7-methylnona-2,5,6-triene (CID 123494363) is 3-ethyl-7-methylnona-2,5,6-triene.
What is the SMILES notation for 3-ethyl-7-methylnona-2,5,6-triene?
The canonical SMILES for 3-ethyl-7-methylnona-2,5,6-triene is CC=C(CC)CC=C=C(C)CC.
What is the InChIKey of 3-ethyl-7-methylnona-2,5,6-triene?
The InChIKey is XQPUSOCELAETIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-5-11(4)9-8-10-12(6-2)7-3/h6,8H,5,7,10H2,1-4H3.
What are the key properties of 3-ethyl-7-methylnona-2,5,6-triene?
3-ethyl-7-methylnona-2,5,6-triene has a molecular weight of 164.29 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-7-methylnona-2,5,6-triene is sourced from PubChem (CID 123494363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).