3,4,4-trimethylhex-2-ene

C9H18 — CID 521474

IUPAC3,4,4-trimethylhex-2-ene
SMILESCC=C(C)C(C)(C)CC
InChIInChI=1S/C9H18/c1-6-8(3)9(4,5)7-2/h6H,7H2,1-5H3
InChIKeyWDLGLTFOBAKTPU-UHFFFAOYSA-N
MW126.24 g/mol
LogP3.39
Rot. Bonds2

About 3,4,4-trimethylhex-2-ene

3,4,4-trimethylhex-2-ene (PubChem CID 521474) has the molecular formula C9H18 and a molecular weight of 126.24 g/mol. Its IUPAC name is 3,4,4-trimethylhex-2-ene.

Molecular Properties

Compound Name3,4,4-trimethylhex-2-ene
PubChem CID521474
Molecular FormulaC9H18
Molecular Weight126.24 g/mol
Exact Mass126.14
IUPAC Name3,4,4-trimethylhex-2-ene
SMILESCC=C(C)C(C)(C)CC
InChIInChI=1S/C9H18/c1-6-8(3)9(4,5)7-2/h6H,7H2,1-5H3
InChIKeyWDLGLTFOBAKTPU-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.24
LogP ≤ 53.39
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 3,4,4-trimethylhex-2-ene?
The IUPAC name of 3,4,4-trimethylhex-2-ene (CID 521474) is 3,4,4-trimethylhex-2-ene.
What is the SMILES notation for 3,4,4-trimethylhex-2-ene?
The canonical SMILES for 3,4,4-trimethylhex-2-ene is CC=C(C)C(C)(C)CC.
What is the InChIKey of 3,4,4-trimethylhex-2-ene?
The InChIKey is WDLGLTFOBAKTPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18/c1-6-8(3)9(4,5)7-2/h6H,7H2,1-5H3.
What are the key properties of 3,4,4-trimethylhex-2-ene?
3,4,4-trimethylhex-2-ene has a molecular weight of 126.24 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethylhex-2-ene is sourced from PubChem (CID 521474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).