2-[(2-methylpropan-2-yl)oxy]butane;2-methylprop-1-ene

C12H26O — CID 87673244

IUPAC2-[(2-methylpropan-2-yl)oxy]butane;2-methylprop-1-ene
SMILESC=C(C)C.CCC(C)OC(C)(C)C
InChIInChI=1S/C8H18O.C4H8/c1-6-7(2)9-8(3,4)5;1-4(2)3/h7H,6H2,1-5H3;1H2,2-3H3
InChIKeyDUJQFIKMHLKSIG-UHFFFAOYSA-N
MW186.34 g/mol
LogP4.18
Rot. Bonds2

About 2-[(2-methylpropan-2-yl)oxy]butane;2-methylprop-1-ene

2-[(2-methylpropan-2-yl)oxy]butane;2-methylprop-1-ene (PubChem CID 87673244) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]butane;2-methylprop-1-ene.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]butane;2-methylprop-1-ene
PubChem CID87673244
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name2-[(2-methylpropan-2-yl)oxy]butane;2-methylprop-1-ene
SMILESC=C(C)C.CCC(C)OC(C)(C)C
InChIInChI=1S/C8H18O.C4H8/c1-6-7(2)9-8(3,4)5;1-4(2)3/h7H,6H2,1-5H3;1H2,2-3H3
InChIKeyDUJQFIKMHLKSIG-UHFFFAOYSA-N
XLogP4.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(2-methylpropan-2-yl)oxy]butane;2-methylprop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]butane;2-methylprop-1-ene?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]butane;2-methylprop-1-ene (CID 87673244) is 2-[(2-methylpropan-2-yl)oxy]butane;2-methylprop-1-ene.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]butane;2-methylprop-1-ene?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]butane;2-methylprop-1-ene is C=C(C)C.CCC(C)OC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]butane;2-methylprop-1-ene?
The InChIKey is DUJQFIKMHLKSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C4H8/c1-6-7(2)9-8(3,4)5;1-4(2)3/h7H,6H2,1-5H3;1H2,2-3H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]butane;2-methylprop-1-ene?
2-[(2-methylpropan-2-yl)oxy]butane;2-methylprop-1-ene has a molecular weight of 186.34 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]butane;2-methylprop-1-ene is sourced from PubChem (CID 87673244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).