2,5,5-trimethylhex-2-ene

C9H18 — CID 545914

IUPAC2,5,5-trimethylhex-2-ene
SMILESCC(C)=CCC(C)(C)C
InChIInChI=1S/C9H18/c1-8(2)6-7-9(3,4)5/h6H,7H2,1-5H3
InChIKeyHRQAGBJHQCEBBY-UHFFFAOYSA-N
MW126.24 g/mol
LogP3.39
Rot. Bonds1

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

2,5,5-trimethylhex-2-ene (PubChem CID 545914) has the molecular formula C9H18 and a molecular weight of 126.24 g/mol. Its IUPAC name is 2,5,5-trimethylhex-2-ene.

Molecular Properties

Compound Name2,5,5-trimethylhex-2-ene
PubChem CID545914
Molecular FormulaC9H18
Molecular Weight126.24 g/mol
Exact Mass126.14
IUPAC Name2,5,5-trimethylhex-2-ene
SMILESCC(C)=CCC(C)(C)C
InChIInChI=1S/C9H18/c1-8(2)6-7-9(3,4)5/h6H,7H2,1-5H3
InChIKeyHRQAGBJHQCEBBY-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
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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Related Compounds

Humulene
CID 5281520
2,4,4-Trimethyl-2-pentene
CID 7869
3,4,4-Trimethyl-2-pentene
CID 11738
Geraniolene
CID 81203
2,6,10-Trimethyldodeca-2,6,10-triene
CID 4475483
2-Methyl-2-heptene
CID 12330
2-Hexene, 2,5-dimethyl-
CID 18853
2,4,4,6,6-Pentamethyl-2-heptene
CID 170244
3-Methyl-3-heptene
CID 5364732
(6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene
CID 444108
(6E)-2,6-dimethyl-2,6-octadiene
CID 5365898
3,5,5-Trimethyl-2-hexene
CID 5365055

Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethylhex-2-ene?
The IUPAC name of 2,5,5-trimethylhex-2-ene (CID 545914) is 2,5,5-trimethylhex-2-ene.
What is the SMILES notation for 2,5,5-trimethylhex-2-ene?
The canonical SMILES for 2,5,5-trimethylhex-2-ene is CC(C)=CCC(C)(C)C.
What is the InChIKey of 2,5,5-trimethylhex-2-ene?
The InChIKey is HRQAGBJHQCEBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18/c1-8(2)6-7-9(3,4)5/h6H,7H2,1-5H3.
What are the key properties of 2,5,5-trimethylhex-2-ene?
2,5,5-trimethylhex-2-ene has a molecular weight of 126.24 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethylhex-2-ene is sourced from PubChem (CID 545914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).