(3E,5E)-4,5-diethylocta-3,5-diene

C12H22 — CID 5368963

IUPAC(3E,5E)-4,5-diethylocta-3,5-diene
SMILESCC/C=C(CC)/C(=C/CC)CC
InChIInChI=1S/C12H22/c1-5-9-11(7-3)12(8-4)10-6-2/h9-10H,5-8H2,1-4H3/b11-9+,12-10+
InChIKeyKICBULPPWKMVQH-WGDLNXRISA-N
MW166.31 g/mol
LogP4.48
Rot. Bonds5

About (3E,5E)-4,5-diethylocta-3,5-diene

(3E,5E)-4,5-diethylocta-3,5-diene (PubChem CID 5368963) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is (3E,5E)-4,5-diethylocta-3,5-diene.

Molecular Properties

Compound Name(3E,5E)-4,5-diethylocta-3,5-diene
PubChem CID5368963
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name(3E,5E)-4,5-diethylocta-3,5-diene
SMILESCC/C=C(CC)/C(=C/CC)CC
InChIInChI=1S/C12H22/c1-5-9-11(7-3)12(8-4)10-6-2/h9-10H,5-8H2,1-4H3/b11-9+,12-10+
InChIKeyKICBULPPWKMVQH-WGDLNXRISA-N
XLogP4.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-4,5-diethylocta-3,5-diene?
The IUPAC name of (3E,5E)-4,5-diethylocta-3,5-diene (CID 5368963) is (3E,5E)-4,5-diethylocta-3,5-diene.
What is the SMILES notation for (3E,5E)-4,5-diethylocta-3,5-diene?
The canonical SMILES for (3E,5E)-4,5-diethylocta-3,5-diene is CC/C=C(CC)/C(=C/CC)CC.
What is the InChIKey of (3E,5E)-4,5-diethylocta-3,5-diene?
The InChIKey is KICBULPPWKMVQH-WGDLNXRISA-N. The full InChI is InChI=1S/C12H22/c1-5-9-11(7-3)12(8-4)10-6-2/h9-10H,5-8H2,1-4H3/b11-9+,12-10+.
What are the key properties of (3E,5E)-4,5-diethylocta-3,5-diene?
(3E,5E)-4,5-diethylocta-3,5-diene has a molecular weight of 166.31 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-4,5-diethylocta-3,5-diene is sourced from PubChem (CID 5368963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).