butane;2,2-dimethylbutan-1-ol;bis(1-ethoxypropane);bis(hexane)

C32H76O3 — CID 158870605

IUPACbutane;2,2-dimethylbutan-1-ol;bis(1-ethoxypropane);bis(hexane)
SMILESCCC(C)(C)CO.CCCC.CCCCCC.CCCCCC.CCCOCC.CCCOCC
InChIInChI=1S/C6H14O.2C6H14.2C5H12O.C4H10/c1-4-6(2,3)5-7;4*1-3-5-6-4-2;1-3-4-2/h7H,4-5H2,1-3H3;2*3-6H2,1-2H3;2*3-5H2,1-2H3;3-4H2,1-2H3
InChIKeyJBUHTOJGNUSTTI-UHFFFAOYSA-N
MW508.96 g/mol
LogP11.26
Rot. Bonds15

About butane;2,2-dimethylbutan-1-ol;bis(1-ethoxypropane);bis(hexane)

butane;2,2-dimethylbutan-1-ol;bis(1-ethoxypropane);bis(hexane) (PubChem CID 158870605) has the molecular formula C32H76O3 and a molecular weight of 508.96 g/mol. Its IUPAC name is butane;2,2-dimethylbutan-1-ol;bis(1-ethoxypropane);bis(hexane).

Molecular Properties

Compound Namebutane;2,2-dimethylbutan-1-ol;bis(1-ethoxypropane);bis(hexane)
PubChem CID158870605
Molecular FormulaC32H76O3
Molecular Weight508.96 g/mol
Exact Mass508.58
IUPAC Namebutane;2,2-dimethylbutan-1-ol;bis(1-ethoxypropane);bis(hexane)
SMILESCCC(C)(C)CO.CCCC.CCCCCC.CCCCCC.CCCOCC.CCCOCC
InChIInChI=1S/C6H14O.2C6H14.2C5H12O.C4H10/c1-4-6(2,3)5-7;4*1-3-5-6-4-2;1-3-4-2/h7H,4-5H2,1-3H3;2*3-6H2,1-2H3;2*3-5H2,1-2H3;3-4H2,1-2H3
InChIKeyJBUHTOJGNUSTTI-UHFFFAOYSA-N
XLogP11.26
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.96
LogP ≤ 511.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butane;1,2-diethoxyethane;ethoxyethane;1-ethoxy-2-(2-ethoxyethoxy)ethane;1-ethoxy-2-[2-(2-ethoxyethoxy)ethoxy]ethane;1-ethoxy-2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethane;1-ethoxy-2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethane;hexane;octane;pentane;propane;1-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propane;1-[2-(2-propoxyethoxy)ethoxy]propane;1-(2-propoxyethoxy)propane;1-propoxypropane
CID 158094641
sodium;2,2-dimethylbutan-1-ol;hydride
CID 174392130
1-ethoxypropane;pentan-1-amine
CID 174936602
1-ethoxy-4,4-dimethylhexane
CID 89037329
1-ethoxypropane;methane
CID 158784820
ethane-1,2-diol;1-ethoxybutane
CID 23504299
3-ethoxy-2,2-dimethylpropan-1-ol
CID 12698285
bis(ethane-1,2-diol);ethoxyethane;1-ethoxyhexane
CID 173106900
5-ethoxy-2-ethyl-2-methylpentan-1-ol
CID 66059379
ethoxyethane;2-(2-hydroxyethoxy)ethanol;1-propoxyhexane
CID 88505248
2,2-dimethyldecan-1-ol
CID 520069
1-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane
CID 88861501

Frequently Asked Questions

What is the IUPAC name of butane;2,2-dimethylbutan-1-ol;bis(1-ethoxypropane);bis(hexane)?
The IUPAC name of butane;2,2-dimethylbutan-1-ol;bis(1-ethoxypropane);bis(hexane) (CID 158870605) is butane;2,2-dimethylbutan-1-ol;bis(1-ethoxypropane);bis(hexane).
What is the SMILES notation for butane;2,2-dimethylbutan-1-ol;bis(1-ethoxypropane);bis(hexane)?
The canonical SMILES for butane;2,2-dimethylbutan-1-ol;bis(1-ethoxypropane);bis(hexane) is CCC(C)(C)CO.CCCC.CCCCCC.CCCCCC.CCCOCC.CCCOCC.
What is the InChIKey of butane;2,2-dimethylbutan-1-ol;bis(1-ethoxypropane);bis(hexane)?
The InChIKey is JBUHTOJGNUSTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O.2C6H14.2C5H12O.C4H10/c1-4-6(2,3)5-7;4*1-3-5-6-4-2;1-3-4-2/h7H,4-5H2,1-3H3;2*3-6H2,1-2H3;2*3-5H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;2,2-dimethylbutan-1-ol;bis(1-ethoxypropane);bis(hexane)?
butane;2,2-dimethylbutan-1-ol;bis(1-ethoxypropane);bis(hexane) has a molecular weight of 508.96 g/mol, XLogP of 11.26, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2,2-dimethylbutan-1-ol;bis(1-ethoxypropane);bis(hexane) is sourced from PubChem (CID 158870605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).