butane-1,1-diol;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane

C12H28O3 — CID 174889457

IUPACbutane-1,1-diol;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
SMILESCC(C)(C)OC(C)(C)C.CCCC(O)O
InChIInChI=1S/C8H18O.C4H10O2/c1-7(2,3)9-8(4,5)6;1-2-3-4(5)6/h1-6H3;4-6H,2-3H2,1H3
InChIKeyYXXKOGBJTNNXEI-UHFFFAOYSA-N
MW220.35 g/mol
LogP2.70
Rot. Bonds2

About butane-1,1-diol;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane

butane-1,1-diol;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane (PubChem CID 174889457) has the molecular formula C12H28O3 and a molecular weight of 220.35 g/mol. Its IUPAC name is butane-1,1-diol;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane.

Molecular Properties

Compound Namebutane-1,1-diol;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
PubChem CID174889457
Molecular FormulaC12H28O3
Molecular Weight220.35 g/mol
Exact Mass220.20
IUPAC Namebutane-1,1-diol;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
SMILESCC(C)(C)OC(C)(C)C.CCCC(O)O
InChIInChI=1S/C8H18O.C4H10O2/c1-7(2,3)9-8(4,5)6;1-2-3-4(5)6/h1-6H3;4-6H,2-3H2,1H3
InChIKeyYXXKOGBJTNNXEI-UHFFFAOYSA-N
XLogP2.70
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.35
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(butane-1,1-diol);dihydrochloride
CID 173010024
butane-1,1-diol;hydrate
CID 87459661
butane;butane-1,1-diol
CID 87427051
tetrakis(butane-1,1-diol);titanium;dihydrate
CID 168793685
butane-1,1-diol;oxotin
CID 175410549
butane-1,1-diol;carbonic acid
CID 88634618
bis(butane-1,1-diol);oxalic acid
CID 158734382
butane-1,1-diol;butane-1,2,3,4-tetrol
CID 175408326
CID 175979534
CID 175979534
butane-1,1-diol;2-(2-hydroxyethoxy)ethanol
CID 87212260
butane-1,1-diol;bis(3-methyl-3-sulfanylbutanoic acid)
CID 174211945
2-methyl-2-[(2-methylpropan-2-yl)oxy]propane;undecane
CID 174934900

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane?
The IUPAC name of butane-1,1-diol;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane (CID 174889457) is butane-1,1-diol;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane.
What is the SMILES notation for butane-1,1-diol;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane?
The canonical SMILES for butane-1,1-diol;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane is CC(C)(C)OC(C)(C)C.CCCC(O)O.
What is the InChIKey of butane-1,1-diol;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane?
The InChIKey is YXXKOGBJTNNXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O.C4H10O2/c1-7(2,3)9-8(4,5)6;1-2-3-4(5)6/h1-6H3;4-6H,2-3H2,1H3.
What are the key properties of butane-1,1-diol;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane?
butane-1,1-diol;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane has a molecular weight of 220.35 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane is sourced from PubChem (CID 174889457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).