butane-1,4-diol;2,2-dimethylpropane-1,1-diol

C9H22O4 — CID 141408559

IUPACbutane-1,4-diol;2,2-dimethylpropane-1,1-diol
SMILESCC(C)(C)C(O)O.OCCCCO
InChIInChI=1S/C5H12O2.C4H10O2/c1-5(2,3)4(6)7;5-3-1-2-4-6/h4,6-7H,1-3H3;5-6H,1-4H2
InChIKeyJPAFFTMLXOCCTE-UHFFFAOYSA-N
MW194.27 g/mol
LogP0.09
Rot. Bonds3

About butane-1,4-diol;2,2-dimethylpropane-1,1-diol

butane-1,4-diol;2,2-dimethylpropane-1,1-diol (PubChem CID 141408559) has the molecular formula C9H22O4 and a molecular weight of 194.27 g/mol. Its IUPAC name is butane-1,4-diol;2,2-dimethylpropane-1,1-diol.

Molecular Properties

Compound Namebutane-1,4-diol;2,2-dimethylpropane-1,1-diol
PubChem CID141408559
Molecular FormulaC9H22O4
Molecular Weight194.27 g/mol
Exact Mass194.15
IUPAC Namebutane-1,4-diol;2,2-dimethylpropane-1,1-diol
SMILESCC(C)(C)C(O)O.OCCCCO
InChIInChI=1S/C5H12O2.C4H10O2/c1-5(2,3)4(6)7;5-3-1-2-4-6/h4,6-7H,1-3H3;5-6H,1-4H2
InChIKeyJPAFFTMLXOCCTE-UHFFFAOYSA-N
XLogP0.09
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-7,7-dimethyloctane-1,6-diol
CID 175277309
butane-1,4-diol;propane-1,1-diol
CID 122480179
5-methylheptane-1,5,6-triol
CID 87279816
13-methyltetradecane-1,12,13-triol
CID 90439785
16-methylheptadecane-1,15,16-triol
CID 90439756
4,4-dimethylpentan-1-ol;tungsten
CID 140674577
9-methyldecane-1,8-diol
CID 107094660
7-methyloctane-1,6-diol
CID 54253773
4-tert-butyloctane-1,7-diol
CID 156632523
hexane-1,6-diol;pentane-2,3,4-triol
CID 126739216
butane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol
CID 157231119
2-(hydroxymethyl)-2-methylpentane-1,5-diol
CID 59271141

Frequently Asked Questions

What is the IUPAC name of butane-1,4-diol;2,2-dimethylpropane-1,1-diol?
The IUPAC name of butane-1,4-diol;2,2-dimethylpropane-1,1-diol (CID 141408559) is butane-1,4-diol;2,2-dimethylpropane-1,1-diol.
What is the SMILES notation for butane-1,4-diol;2,2-dimethylpropane-1,1-diol?
The canonical SMILES for butane-1,4-diol;2,2-dimethylpropane-1,1-diol is CC(C)(C)C(O)O.OCCCCO.
What is the InChIKey of butane-1,4-diol;2,2-dimethylpropane-1,1-diol?
The InChIKey is JPAFFTMLXOCCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.C4H10O2/c1-5(2,3)4(6)7;5-3-1-2-4-6/h4,6-7H,1-3H3;5-6H,1-4H2.
What are the key properties of butane-1,4-diol;2,2-dimethylpropane-1,1-diol?
butane-1,4-diol;2,2-dimethylpropane-1,1-diol has a molecular weight of 194.27 g/mol, XLogP of 0.09, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,4-diol;2,2-dimethylpropane-1,1-diol is sourced from PubChem (CID 141408559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).