1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentane;1-(2,2-dimethylpropoxy)-4,4-dimethylpentane

C35H76O3 — CID 162057209

IUPAC1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentane;1-(2,2-dimethylpropoxy)-4,4-dimethylpentane
SMILESCC(C)(C)CCCOC(C)(C)C.CC(C)(C)CCCOCC(C)(C)C.CC(C)(C)CCOCCC(C)(C)C
InChIInChI=1S/2C12H26O.C11H24O/c1-11(2,3)7-9-13-10-8-12(4,5)6;1-11(2,3)8-7-9-13-10-12(4,5)6;1-10(2,3)8-7-9-12-11(4,5)6/h2*7-10H2,1-6H3;7-9H2,1-6H3
InChIKeyYZIMTYWFEGFVPI-UHFFFAOYSA-N
MW544.99 g/mol
LogP11.38
Rot. Bonds11

About 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentane;1-(2,2-dimethylpropoxy)-4,4-dimethylpentane

1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentane;1-(2,2-dimethylpropoxy)-4,4-dimethylpentane (PubChem CID 162057209) has the molecular formula C35H76O3 and a molecular weight of 544.99 g/mol. Its IUPAC name is 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentane;1-(2,2-dimethylpropoxy)-4,4-dimethylpentane.

Molecular Properties

Compound Name1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentane;1-(2,2-dimethylpropoxy)-4,4-dimethylpentane
PubChem CID162057209
Molecular FormulaC35H76O3
Molecular Weight544.99 g/mol
Exact Mass544.58
IUPAC Name1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentane;1-(2,2-dimethylpropoxy)-4,4-dimethylpentane
SMILESCC(C)(C)CCCOC(C)(C)C.CC(C)(C)CCCOCC(C)(C)C.CC(C)(C)CCOCCC(C)(C)C
InChIInChI=1S/2C12H26O.C11H24O/c1-11(2,3)7-9-13-10-8-12(4,5)6;1-11(2,3)8-7-9-13-10-12(4,5)6;1-10(2,3)8-7-9-12-11(4,5)6/h2*7-10H2,1-6H3;7-9H2,1-6H3
InChIKeyYZIMTYWFEGFVPI-UHFFFAOYSA-N
XLogP11.38
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.99
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1-[4-[(2-methylpropan-2-yl)oxy]butoxy]propane
CID 134553500
1-[4-(2,2-dimethylpropoxy)butoxy]-5-[(2-methylpropan-2-yl)oxy]pentane
CID 131972636
1-[3-(2,2-dimethylpropoxy)propoxy]-4,4-dimethylpentane
CID 131972641
6,6-dimethyl-1-[5-[(2-methylpropan-2-yl)oxy]pentoxy]heptane
CID 159349044
1-[2-[3-(2,2-dimethylpropoxy)propoxy]ethoxy]-3,3-dimethylbutane
CID 176614157
3,3-dimethyl-1-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butane
CID 153436884
1-[2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutane
CID 131972620
2,2-dimethyl-1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]propane
CID 134553502
7,7-dimethyl-1-[(2-methylpropan-2-yl)oxy]octane
CID 22907243
1-[5-(4,4-dimethylpentoxy)pentoxy]-4,4-dimethylpentane
CID 158699807
3,3-dimethyl-1-[(2-methylpropan-2-yl)oxy]butane
CID 546092
6,6-dimethyl-1-[3-[3-[(2-methylpropan-2-yl)oxy]propoxy]propoxy]heptane;6,6-dimethyl-1-[3-[3-[3-[(2-methylpropan-2-yl)oxy]propoxy]propoxy]propoxy]heptane;methane;1-(3-methoxypropoxy)-6,6-dimethylheptane
CID 158388526

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentane;1-(2,2-dimethylpropoxy)-4,4-dimethylpentane?
The IUPAC name of 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentane;1-(2,2-dimethylpropoxy)-4,4-dimethylpentane (CID 162057209) is 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentane;1-(2,2-dimethylpropoxy)-4,4-dimethylpentane.
What is the SMILES notation for 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentane;1-(2,2-dimethylpropoxy)-4,4-dimethylpentane?
The canonical SMILES for 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentane;1-(2,2-dimethylpropoxy)-4,4-dimethylpentane is CC(C)(C)CCCOC(C)(C)C.CC(C)(C)CCCOCC(C)(C)C.CC(C)(C)CCOCCC(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentane;1-(2,2-dimethylpropoxy)-4,4-dimethylpentane?
The InChIKey is YZIMTYWFEGFVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H26O.C11H24O/c1-11(2,3)7-9-13-10-8-12(4,5)6;1-11(2,3)8-7-9-13-10-12(4,5)6;1-10(2,3)8-7-9-12-11(4,5)6/h2*7-10H2,1-6H3;7-9H2,1-6H3.
What are the key properties of 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentane;1-(2,2-dimethylpropoxy)-4,4-dimethylpentane?
1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentane;1-(2,2-dimethylpropoxy)-4,4-dimethylpentane has a molecular weight of 544.99 g/mol, XLogP of 11.38, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutoxy)-3,3-dimethylbutane;4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentane;1-(2,2-dimethylpropoxy)-4,4-dimethylpentane is sourced from PubChem (CID 162057209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).