3-ethyl-5,6,6-trimethyloct-2-ene

C13H26 — CID 123986789

IUPAC3-ethyl-5,6,6-trimethyloct-2-ene
SMILESCC=C(CC)CC(C)C(C)(C)CC
InChIInChI=1S/C13H26/c1-7-12(8-2)10-11(4)13(5,6)9-3/h7,11H,8-10H2,1-6H3
InChIKeyLHZFOHPZSVTHIZ-UHFFFAOYSA-N
MW182.35 g/mol
LogP4.81
Rot. Bonds5

About 3-ethyl-5,6,6-trimethyloct-2-ene

3-ethyl-5,6,6-trimethyloct-2-ene (PubChem CID 123986789) has the molecular formula C13H26 and a molecular weight of 182.35 g/mol. Its IUPAC name is 3-ethyl-5,6,6-trimethyloct-2-ene.

Molecular Properties

Compound Name3-ethyl-5,6,6-trimethyloct-2-ene
PubChem CID123986789
Molecular FormulaC13H26
Molecular Weight182.35 g/mol
Exact Mass182.20
IUPAC Name3-ethyl-5,6,6-trimethyloct-2-ene
SMILESCC=C(CC)CC(C)C(C)(C)CC
InChIInChI=1S/C13H26/c1-7-12(8-2)10-11(4)13(5,6)9-3/h7,11H,8-10H2,1-6H3
InChIKeyLHZFOHPZSVTHIZ-UHFFFAOYSA-N
XLogP4.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.35
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(+-)-alpha-Pinene
CID 6654
(-)-Caryophyllene
CID 5281515
alpha-Pinene, (+)-
CID 82227
(-)-alpha-Pinene
CID 440968
3-Carene
CID 26049
Valencene
CID 9855795
(+)-3-Carene
CID 443156
Beta-Bisabolene
CID 10104370
(-)-Isocaryophyllene
CID 5281522
delta-Cadinene
CID 441005
Elemene
CID 12309449
Alpha-muurolene, (-)-
CID 12306047

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5,6,6-trimethyloct-2-ene?
The IUPAC name of 3-ethyl-5,6,6-trimethyloct-2-ene (CID 123986789) is 3-ethyl-5,6,6-trimethyloct-2-ene.
What is the SMILES notation for 3-ethyl-5,6,6-trimethyloct-2-ene?
The canonical SMILES for 3-ethyl-5,6,6-trimethyloct-2-ene is CC=C(CC)CC(C)C(C)(C)CC.
What is the InChIKey of 3-ethyl-5,6,6-trimethyloct-2-ene?
The InChIKey is LHZFOHPZSVTHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26/c1-7-12(8-2)10-11(4)13(5,6)9-3/h7,11H,8-10H2,1-6H3.
What are the key properties of 3-ethyl-5,6,6-trimethyloct-2-ene?
3-ethyl-5,6,6-trimethyloct-2-ene has a molecular weight of 182.35 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5,6,6-trimethyloct-2-ene is sourced from PubChem (CID 123986789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).