3-ethyl-3,6,6-trimethylocta-1,7-diene

C13H24 — CID 90799768

IUPAC3-ethyl-3,6,6-trimethylocta-1,7-diene
SMILESC=CC(C)(C)CCC(C)(C=C)CC
InChIInChI=1S/C13H24/c1-7-12(4,5)10-11-13(6,8-2)9-3/h7-8H,1-2,9-11H2,3-6H3
InChIKeyMOVOUIHXESIOPT-UHFFFAOYSA-N
MW180.33 g/mol
LogP4.58
Rot. Bonds6

About 3-ethyl-3,6,6-trimethylocta-1,7-diene

3-ethyl-3,6,6-trimethylocta-1,7-diene (PubChem CID 90799768) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is 3-ethyl-3,6,6-trimethylocta-1,7-diene.

Molecular Properties

Compound Name3-ethyl-3,6,6-trimethylocta-1,7-diene
PubChem CID90799768
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name3-ethyl-3,6,6-trimethylocta-1,7-diene
SMILESC=CC(C)(C)CCC(C)(C=C)CC
InChIInChI=1S/C13H24/c1-7-12(4,5)10-11-13(6,8-2)9-3/h7-8H,1-2,9-11H2,3-6H3
InChIKeyMOVOUIHXESIOPT-UHFFFAOYSA-N
XLogP4.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.33
LogP ≤ 54.58
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-3,6,6-trimethylocta-1,7-diene?
The IUPAC name of 3-ethyl-3,6,6-trimethylocta-1,7-diene (CID 90799768) is 3-ethyl-3,6,6-trimethylocta-1,7-diene.
What is the SMILES notation for 3-ethyl-3,6,6-trimethylocta-1,7-diene?
The canonical SMILES for 3-ethyl-3,6,6-trimethylocta-1,7-diene is C=CC(C)(C)CCC(C)(C=C)CC.
What is the InChIKey of 3-ethyl-3,6,6-trimethylocta-1,7-diene?
The InChIKey is MOVOUIHXESIOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24/c1-7-12(4,5)10-11-13(6,8-2)9-3/h7-8H,1-2,9-11H2,3-6H3.
What are the key properties of 3-ethyl-3,6,6-trimethylocta-1,7-diene?
3-ethyl-3,6,6-trimethylocta-1,7-diene has a molecular weight of 180.33 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,6,6-trimethylocta-1,7-diene is sourced from PubChem (CID 90799768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).