1-(3,3-dimethylbutoxy)-3,3-dimethylbutane

C12H26O — CID 22662188

IUPAC1-(3,3-dimethylbutoxy)-3,3-dimethylbutane
SMILESCC(C)(C)CCOCCC(C)(C)C
InChIInChI=1S/C12H26O/c1-11(2,3)7-9-13-10-8-12(4,5)6/h7-10H2,1-6H3
InChIKeyAYMZQSQRCFSZCR-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.88
Rot. Bonds4

About 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane

1-(3,3-dimethylbutoxy)-3,3-dimethylbutane (PubChem CID 22662188) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane.

Molecular Properties

Compound Name1-(3,3-dimethylbutoxy)-3,3-dimethylbutane
PubChem CID22662188
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name1-(3,3-dimethylbutoxy)-3,3-dimethylbutane
SMILESCC(C)(C)CCOCCC(C)(C)C
InChIInChI=1S/C12H26O/c1-11(2,3)7-9-13-10-8-12(4,5)6/h7-10H2,1-6H3
InChIKeyAYMZQSQRCFSZCR-UHFFFAOYSA-N
XLogP3.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane 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 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane?
The IUPAC name of 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane (CID 22662188) is 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane.
What is the SMILES notation for 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane?
The canonical SMILES for 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane is CC(C)(C)CCOCCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane?
The InChIKey is AYMZQSQRCFSZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O/c1-11(2,3)7-9-13-10-8-12(4,5)6/h7-10H2,1-6H3.
What are the key properties of 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane?
1-(3,3-dimethylbutoxy)-3,3-dimethylbutane has a molecular weight of 186.34 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane is sourced from PubChem (CID 22662188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).