ethane-1,2-diol;ethane-1,1,1,2,2,2-hexol

C4H12O8 — CID 174329815

IUPACethane-1,2-diol;ethane-1,1,1,2,2,2-hexol
SMILESOC(O)(O)C(O)(O)O.OCCO
InChIInChI=1S/C2H6O6.C2H6O2/c3-1(4,5)2(6,7)8;3-1-2-4/h3-8H;3-4H,1-2H2
InChIKeyLYPYCNSBVYTPRY-UHFFFAOYSA-N
MW188.13 g/mol
LogP-4.78
Rot. Bonds2

About ethane-1,2-diol;ethane-1,1,1,2,2,2-hexol

ethane-1,2-diol;ethane-1,1,1,2,2,2-hexol (PubChem CID 174329815) has the molecular formula C4H12O8 and a molecular weight of 188.13 g/mol. Its IUPAC name is ethane-1,2-diol;ethane-1,1,1,2,2,2-hexol.

Molecular Properties

Compound Nameethane-1,2-diol;ethane-1,1,1,2,2,2-hexol
PubChem CID174329815
Molecular FormulaC4H12O8
Molecular Weight188.13 g/mol
Exact Mass188.05
IUPAC Nameethane-1,2-diol;ethane-1,1,1,2,2,2-hexol
SMILESOC(O)(O)C(O)(O)O.OCCO
InChIInChI=1S/C2H6O6.C2H6O2/c3-1(4,5)2(6,7)8;3-1-2-4/h3-8H;3-4H,1-2H2
InChIKeyLYPYCNSBVYTPRY-UHFFFAOYSA-N
XLogP-4.78
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500188.13
LogP ≤ 5-4.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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ethane-1,2-diol;palladium(2+)
CID 175783555
ethane-1,2-diol;titanium(4+)
CID 21124602
Ethylene glycol monosodium salt
CID 86592871
ethane-1,2-diol;rhenium
CID 175749522
CID 87524640
CID 87524640
ethane-1,2-diol;trihydrochloride
CID 172793976
magnesium;ethane-1,2-diol;oxygen(2-)
CID 88714636
ethane-1,2-diol;ruthenium;trihydrochloride
CID 174394389
calcium;ethane-1,2-diol;hydride
CID 173241210

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;ethane-1,1,1,2,2,2-hexol?
The IUPAC name of ethane-1,2-diol;ethane-1,1,1,2,2,2-hexol (CID 174329815) is ethane-1,2-diol;ethane-1,1,1,2,2,2-hexol.
What is the SMILES notation for ethane-1,2-diol;ethane-1,1,1,2,2,2-hexol?
The canonical SMILES for ethane-1,2-diol;ethane-1,1,1,2,2,2-hexol is OC(O)(O)C(O)(O)O.OCCO.
What is the InChIKey of ethane-1,2-diol;ethane-1,1,1,2,2,2-hexol?
The InChIKey is LYPYCNSBVYTPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6O6.C2H6O2/c3-1(4,5)2(6,7)8;3-1-2-4/h3-8H;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;ethane-1,1,1,2,2,2-hexol?
ethane-1,2-diol;ethane-1,1,1,2,2,2-hexol has a molecular weight of 188.13 g/mol, XLogP of -4.78, 2 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;ethane-1,1,1,2,2,2-hexol is sourced from PubChem (CID 174329815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).