octane-4,5-diol;hydrate

C8H20O3 — CID 141056272

IUPACoctane-4,5-diol;hydrate
SMILESCCCC(O)C(O)CCC.O
InChIInChI=1S/C8H18O2.H2O/c1-3-5-7(9)8(10)6-4-2;/h7-10H,3-6H2,1-2H3;1H2
InChIKeyWWFVECWKXCUKJA-UHFFFAOYSA-N
MW164.24 g/mol
LogP0.48
Rot. Bonds5

About octane-4,5-diol;hydrate

octane-4,5-diol;hydrate (PubChem CID 141056272) has the molecular formula C8H20O3 and a molecular weight of 164.24 g/mol. Its IUPAC name is octane-4,5-diol;hydrate.

Molecular Properties

Compound Nameoctane-4,5-diol;hydrate
PubChem CID141056272
Molecular FormulaC8H20O3
Molecular Weight164.24 g/mol
Exact Mass164.14
IUPAC Nameoctane-4,5-diol;hydrate
SMILESCCCC(O)C(O)CCC.O
InChIInChI=1S/C8H18O2.H2O/c1-3-5-7(9)8(10)6-4-2;/h7-10H,3-6H2,1-2H3;1H2
InChIKeyWWFVECWKXCUKJA-UHFFFAOYSA-N
XLogP0.48
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.24
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

decane-4,5,6,7-tetrol
CID 73238857
hexane-2,3-diol
CID 159913798
pentadecane-4,5-diol
CID 103454846
butane-1,1-diol;hydrate
CID 87459661
nonane-1,5,6-triol
CID 174941867
5-hydroxy-4-propyloctanenitrile
CID 13164028
(3S)-3-hydroxy-2-propylhexanenitrile
CID 176920962
2-methyloct-1-ene-4,5-diol
CID 103454915
heptane-3,4-diol;heptane-3,5-diol
CID 159964134
tetrakis(butane-1,1-diol);titanium;dihydrate
CID 168793685
(4S,5S)-5-bromooctan-4-ol
CID 101139699
(2S,3S)-2-aminohexan-3-ol
CID 55285025

Frequently Asked Questions

What is the IUPAC name of octane-4,5-diol;hydrate?
The IUPAC name of octane-4,5-diol;hydrate (CID 141056272) is octane-4,5-diol;hydrate.
What is the SMILES notation for octane-4,5-diol;hydrate?
The canonical SMILES for octane-4,5-diol;hydrate is CCCC(O)C(O)CCC.O.
What is the InChIKey of octane-4,5-diol;hydrate?
The InChIKey is WWFVECWKXCUKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.H2O/c1-3-5-7(9)8(10)6-4-2;/h7-10H,3-6H2,1-2H3;1H2.
What are the key properties of octane-4,5-diol;hydrate?
octane-4,5-diol;hydrate has a molecular weight of 164.24 g/mol, XLogP of 0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octane-4,5-diol;hydrate is sourced from PubChem (CID 141056272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).