butane-1,2-diol;methane

C6H18O2 — CID 158754649

IUPACbutane-1,2-diol;methane
SMILESC.C.CCC(O)CO
InChIInChI=1S/C4H10O2.2CH4/c1-2-4(6)3-5;;/h4-6H,2-3H2,1H3;2*1H4
InChIKeyINXKIBMSSBLIQL-UHFFFAOYSA-N
MW122.21 g/mol
LogP1.02
Rot. Bonds2

About butane-1,2-diol;methane

butane-1,2-diol;methane (PubChem CID 158754649) has the molecular formula C6H18O2 and a molecular weight of 122.21 g/mol. Its IUPAC name is butane-1,2-diol;methane.

Molecular Properties

Compound Namebutane-1,2-diol;methane
PubChem CID158754649
Molecular FormulaC6H18O2
Molecular Weight122.21 g/mol
Exact Mass122.13
IUPAC Namebutane-1,2-diol;methane
SMILESC.C.CCC(O)CO
InChIInChI=1S/C4H10O2.2CH4/c1-2-4(6)3-5;;/h4-6H,2-3H2,1H3;2*1H4
InChIKeyINXKIBMSSBLIQL-UHFFFAOYSA-N
XLogP1.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.21
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

butane-1,2-diol;hydrochloride
CID 141185193
butane-1,2-diol;propane-1,1-diol
CID 87697932
butane-1,2-diol;deuterio(fluoro)methane;methane;pentan-3-ol
CID 160827501
acetic acid;butane-1,2-diol
CID 71357816
butane-1,2-diol;bis(nitric acid)
CID 86200178
butane-1,2-diol;2-hydroxypropanoic acid
CID 161003332
pentan-3-ol
CID 11428
butane-1,2-diol;bis(trifluoromethanesulfonic acid)
CID 87128154
decane-1,2,8-triol
CID 88722169
pentan-3-ol;dihydrochloride
CID 141116397
butane-1,2-diol;bis(2-fluoropropane-2-sulfonic acid)
CID 87128346
butane-1,2-diol;bis(ditert-butylphosphinic acid)
CID 87841531

Frequently Asked Questions

What is the IUPAC name of butane-1,2-diol;methane?
The IUPAC name of butane-1,2-diol;methane (CID 158754649) is butane-1,2-diol;methane.
What is the SMILES notation for butane-1,2-diol;methane?
The canonical SMILES for butane-1,2-diol;methane is C.C.CCC(O)CO.
What is the InChIKey of butane-1,2-diol;methane?
The InChIKey is INXKIBMSSBLIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.2CH4/c1-2-4(6)3-5;;/h4-6H,2-3H2,1H3;2*1H4.
What are the key properties of butane-1,2-diol;methane?
butane-1,2-diol;methane has a molecular weight of 122.21 g/mol, XLogP of 1.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2-diol;methane is sourced from PubChem (CID 158754649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).