butane-1,3-diol;ethanol

C6H16O3 — CID 88835658

IUPACbutane-1,3-diol;ethanol
SMILESCC(O)CCO.CCO
InChIInChI=1S/C4H10O2.C2H6O/c1-4(6)2-3-5;1-2-3/h4-6H,2-3H2,1H3;3H,2H2,1H3
InChIKeyAAFIBPAFMTWDBF-UHFFFAOYSA-N
MW136.19 g/mol
LogP-0.25
Rot. Bonds2

About butane-1,3-diol;ethanol

butane-1,3-diol;ethanol (PubChem CID 88835658) has the molecular formula C6H16O3 and a molecular weight of 136.19 g/mol. Its IUPAC name is butane-1,3-diol;ethanol.

Molecular Properties

Compound Namebutane-1,3-diol;ethanol
PubChem CID88835658
Molecular FormulaC6H16O3
Molecular Weight136.19 g/mol
Exact Mass136.11
IUPAC Namebutane-1,3-diol;ethanol
SMILESCC(O)CCO.CCO
InChIInChI=1S/C4H10O2.C2H6O/c1-4(6)2-3-5;1-2-3/h4-6H,2-3H2,1H3;3H,2H2,1H3
InChIKeyAAFIBPAFMTWDBF-UHFFFAOYSA-N
XLogP-0.25
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

butane-1,3-diol
CID 159666523
butane-1,3-diol;butane-1,4-diol
CID 18381145
ethane-1,2-diol;ethanol;propan-2-ol
CID 172702663
butan-2-ol;ethanol
CID 87396559
butan-2-ol;ethanol
CID 174347632
butane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol
CID 174804124
(2R)-pentan-2-ol
CID 7014876
butane-1,3-diol;3-prop-2-enoxyprop-1-ene
CID 22165027
butane-1,3-diol;bis(1,1,1,2,3,3,3-heptafluoropropane-2-sulfonic acid)
CID 87128174
ethane;hexane-2,5-diol
CID 143963822
butane-1,3-diol;4-methoxybutan-1-ol
CID 87928957
butane-1,3-diol;bis(octadecanoic acid)
CID 161005414

Frequently Asked Questions

What is the IUPAC name of butane-1,3-diol;ethanol?
The IUPAC name of butane-1,3-diol;ethanol (CID 88835658) is butane-1,3-diol;ethanol.
What is the SMILES notation for butane-1,3-diol;ethanol?
The canonical SMILES for butane-1,3-diol;ethanol is CC(O)CCO.CCO.
What is the InChIKey of butane-1,3-diol;ethanol?
The InChIKey is AAFIBPAFMTWDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C2H6O/c1-4(6)2-3-5;1-2-3/h4-6H,2-3H2,1H3;3H,2H2,1H3.
What are the key properties of butane-1,3-diol;ethanol?
butane-1,3-diol;ethanol has a molecular weight of 136.19 g/mol, XLogP of -0.25, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-diol;ethanol is sourced from PubChem (CID 88835658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).