1-butoxy-5,5-dimethylhexane

C12H26O — CID 134574772

IUPAC1-butoxy-5,5-dimethylhexane
SMILESCCCCOCCCCC(C)(C)C
InChIInChI=1S/C12H26O/c1-5-6-10-13-11-8-7-9-12(2,3)4/h5-11H2,1-4H3
InChIKeyRAKQRVQHOQOIPX-UHFFFAOYSA-N
MW186.34 g/mol
LogP4.02
Rot. Bonds7

About 1-butoxy-5,5-dimethylhexane

1-butoxy-5,5-dimethylhexane (PubChem CID 134574772) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is 1-butoxy-5,5-dimethylhexane.

Molecular Properties

Compound Name1-butoxy-5,5-dimethylhexane
PubChem CID134574772
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name1-butoxy-5,5-dimethylhexane
SMILESCCCCOCCCCC(C)(C)C
InChIInChI=1S/C12H26O/c1-5-6-10-13-11-8-7-9-12(2,3)4/h5-11H2,1-4H3
InChIKeyRAKQRVQHOQOIPX-UHFFFAOYSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(5,5-dimethylhexoxy)octadecane
CID 172523117
1-(hexoxymethoxy)-6,6-dimethylheptane
CID 171457767
1-[5-(4,4-dimethylpentoxy)pentoxy]-4,4-dimethylpentane
CID 158699807
1-ethoxy-6,6-dimethylheptane
CID 58021102
1-ethoxy-10,10-dimethylundecane
CID 150524219
6,6-dimethyl-1-[5-[(2-methylpropan-2-yl)oxy]pentoxy]heptane
CID 159349044
1-butoxypentane;niobium
CID 175363169
1-butoxybutane;1-octadecoxyoctadecane
CID 174669460
1,10-bis(2-butoxyethoxy)decane
CID 90257337
1-butoxydotriacontane
CID 91693232
2,2-dimethylhexane
CID 169424592
1-[3-(2,2-dimethylpropoxy)propoxy]hexane
CID 166789205

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-5,5-dimethylhexane?
The IUPAC name of 1-butoxy-5,5-dimethylhexane (CID 134574772) is 1-butoxy-5,5-dimethylhexane.
What is the SMILES notation for 1-butoxy-5,5-dimethylhexane?
The canonical SMILES for 1-butoxy-5,5-dimethylhexane is CCCCOCCCCC(C)(C)C.
What is the InChIKey of 1-butoxy-5,5-dimethylhexane?
The InChIKey is RAKQRVQHOQOIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O/c1-5-6-10-13-11-8-7-9-12(2,3)4/h5-11H2,1-4H3.
What are the key properties of 1-butoxy-5,5-dimethylhexane?
1-butoxy-5,5-dimethylhexane has a molecular weight of 186.34 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-5,5-dimethylhexane is sourced from PubChem (CID 134574772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).