3,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]pentane

C12H26O — CID 20765508

IUPAC3,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]pentane
SMILESCC(CCOC(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H26O/c1-10(11(2,3)4)8-9-13-12(5,6)7/h10H,8-9H2,1-7H3
InChIKeyXXXHZNKQHHAOCW-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.87
Rot. Bonds3

About 3,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]pentane

3,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]pentane (PubChem CID 20765508) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is 3,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]pentane.

Molecular Properties

Compound Name3,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]pentane
PubChem CID20765508
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name3,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]pentane
SMILESCC(CCOC(C)(C)C)C(C)(C)C
InChIInChI=1S/C12H26O/c1-10(11(2,3)4)8-9-13-12(5,6)7/h10H,8-9H2,1-7H3
InChIKeyXXXHZNKQHHAOCW-UHFFFAOYSA-N
XLogP3.87
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]pentane?
The IUPAC name of 3,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]pentane (CID 20765508) is 3,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]pentane.
What is the SMILES notation for 3,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]pentane?
The canonical SMILES for 3,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]pentane is CC(CCOC(C)(C)C)C(C)(C)C.
What is the InChIKey of 3,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]pentane?
The InChIKey is XXXHZNKQHHAOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O/c1-10(11(2,3)4)8-9-13-12(5,6)7/h10H,8-9H2,1-7H3.
What are the key properties of 3,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]pentane?
3,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]pentane has a molecular weight of 186.34 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxy]pentane is sourced from PubChem (CID 20765508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).