2,5,5-trimethyl-4-(2-methylpropoxy)hex-2-ene

C13H26O — CID 87152767

IUPAC2,5,5-trimethyl-4-(2-methylpropoxy)hex-2-ene
SMILESCC(C)=CC(OCC(C)C)C(C)(C)C
InChIInChI=1S/C13H26O/c1-10(2)8-12(13(5,6)7)14-9-11(3)4/h8,11-12H,9H2,1-7H3
InChIKeyRISHEUKQSGVJBA-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.04
Rot. Bonds4

About 2,5,5-trimethyl-4-(2-methylpropoxy)hex-2-ene

2,5,5-trimethyl-4-(2-methylpropoxy)hex-2-ene (PubChem CID 87152767) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is 2,5,5-trimethyl-4-(2-methylpropoxy)hex-2-ene.

Molecular Properties

Compound Name2,5,5-trimethyl-4-(2-methylpropoxy)hex-2-ene
PubChem CID87152767
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Name2,5,5-trimethyl-4-(2-methylpropoxy)hex-2-ene
SMILESCC(C)=CC(OCC(C)C)C(C)(C)C
InChIInChI=1S/C13H26O/c1-10(2)8-12(13(5,6)7)14-9-11(3)4/h8,11-12H,9H2,1-7H3
InChIKeyRISHEUKQSGVJBA-UHFFFAOYSA-N
XLogP4.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2,5,5-trimethyl-4-(2-methylpropoxy)hex-2-ene?
The IUPAC name of 2,5,5-trimethyl-4-(2-methylpropoxy)hex-2-ene (CID 87152767) is 2,5,5-trimethyl-4-(2-methylpropoxy)hex-2-ene.
What is the SMILES notation for 2,5,5-trimethyl-4-(2-methylpropoxy)hex-2-ene?
The canonical SMILES for 2,5,5-trimethyl-4-(2-methylpropoxy)hex-2-ene is CC(C)=CC(OCC(C)C)C(C)(C)C.
What is the InChIKey of 2,5,5-trimethyl-4-(2-methylpropoxy)hex-2-ene?
The InChIKey is RISHEUKQSGVJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O/c1-10(2)8-12(13(5,6)7)14-9-11(3)4/h8,11-12H,9H2,1-7H3.
What are the key properties of 2,5,5-trimethyl-4-(2-methylpropoxy)hex-2-ene?
2,5,5-trimethyl-4-(2-methylpropoxy)hex-2-ene has a molecular weight of 198.35 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-4-(2-methylpropoxy)hex-2-ene is sourced from PubChem (CID 87152767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).