4,4,5-trimethylhex-2-ene

C9H18 — CID 557850

IUPAC4,4,5-trimethylhex-2-ene
SMILESCC=CC(C)(C)C(C)C
InChIInChI=1S/C9H18/c1-6-7-9(4,5)8(2)3/h6-8H,1-5H3
InChIKeyPRUCZTKBAPTGNR-UHFFFAOYSA-N
MW126.24 g/mol
LogP3.24
Rot. Bonds2

About 4,4,5-trimethylhex-2-ene

4,4,5-trimethylhex-2-ene (PubChem CID 557850) has the molecular formula C9H18 and a molecular weight of 126.24 g/mol. Its IUPAC name is 4,4,5-trimethylhex-2-ene.

Molecular Properties

Compound Name4,4,5-trimethylhex-2-ene
PubChem CID557850
Molecular FormulaC9H18
Molecular Weight126.24 g/mol
Exact Mass126.14
IUPAC Name4,4,5-trimethylhex-2-ene
SMILESCC=CC(C)(C)C(C)C
InChIInChI=1S/C9H18/c1-6-7-9(4,5)8(2)3/h6-8H,1-5H3
InChIKeyPRUCZTKBAPTGNR-UHFFFAOYSA-N
XLogP3.24
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 ≤ 53.24
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 4,4,5-trimethylhex-2-ene?
The IUPAC name of 4,4,5-trimethylhex-2-ene (CID 557850) is 4,4,5-trimethylhex-2-ene.
What is the SMILES notation for 4,4,5-trimethylhex-2-ene?
The canonical SMILES for 4,4,5-trimethylhex-2-ene is CC=CC(C)(C)C(C)C.
What is the InChIKey of 4,4,5-trimethylhex-2-ene?
The InChIKey is PRUCZTKBAPTGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18/c1-6-7-9(4,5)8(2)3/h6-8H,1-5H3.
What are the key properties of 4,4,5-trimethylhex-2-ene?
4,4,5-trimethylhex-2-ene has a molecular weight of 126.24 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethylhex-2-ene is sourced from PubChem (CID 557850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).