(4E)-3-ethyl-4-ethylideneocta-1,2,5-triene

C12H18 — CID 143683567

IUPAC(4E)-3-ethyl-4-ethylideneocta-1,2,5-triene
SMILESC=C=C(CC)/C(C=CCC)=C/C
InChIInChI=1S/C12H18/c1-5-9-10-12(8-4)11(6-2)7-3/h8-10H,2,5,7H2,1,3-4H3/b10-9?,12-8+
InChIKeyUXJYOOACAZTRMJ-QJQJIATLSA-N
MW162.28 g/mol
LogP4.02
Rot. Bonds4

About (4E)-3-ethyl-4-ethylideneocta-1,2,5-triene

(4E)-3-ethyl-4-ethylideneocta-1,2,5-triene (PubChem CID 143683567) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is (4E)-3-ethyl-4-ethylideneocta-1,2,5-triene.

Molecular Properties

Compound Name(4E)-3-ethyl-4-ethylideneocta-1,2,5-triene
PubChem CID143683567
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name(4E)-3-ethyl-4-ethylideneocta-1,2,5-triene
SMILESC=C=C(CC)/C(C=CCC)=C/C
InChIInChI=1S/C12H18/c1-5-9-10-12(8-4)11(6-2)7-3/h8-10H,2,5,7H2,1,3-4H3/b10-9?,12-8+
InChIKeyUXJYOOACAZTRMJ-QJQJIATLSA-N
XLogP4.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4E)-3-ethyl-4-ethylideneocta-1,2,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-3-ethyl-4-ethylideneocta-1,2,5-triene?
The IUPAC name of (4E)-3-ethyl-4-ethylideneocta-1,2,5-triene (CID 143683567) is (4E)-3-ethyl-4-ethylideneocta-1,2,5-triene.
What is the SMILES notation for (4E)-3-ethyl-4-ethylideneocta-1,2,5-triene?
The canonical SMILES for (4E)-3-ethyl-4-ethylideneocta-1,2,5-triene is C=C=C(CC)/C(C=CCC)=C/C.
What is the InChIKey of (4E)-3-ethyl-4-ethylideneocta-1,2,5-triene?
The InChIKey is UXJYOOACAZTRMJ-QJQJIATLSA-N. The full InChI is InChI=1S/C12H18/c1-5-9-10-12(8-4)11(6-2)7-3/h8-10H,2,5,7H2,1,3-4H3/b10-9?,12-8+.
What are the key properties of (4E)-3-ethyl-4-ethylideneocta-1,2,5-triene?
(4E)-3-ethyl-4-ethylideneocta-1,2,5-triene has a molecular weight of 162.28 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-ethyl-4-ethylideneocta-1,2,5-triene is sourced from PubChem (CID 143683567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).