ethane;hexane-2,5-diol

C8H20O2 — CID 143963822

IUPACethane;hexane-2,5-diol
SMILESCC.CC(O)CCC(C)O
InChIInChI=1S/C6H14O2.C2H6/c1-5(7)3-4-6(2)8;1-2/h5-8H,3-4H2,1-2H3;1-2H3
InChIKeyITEKQVBPSLDKIJ-UHFFFAOYSA-N
MW148.25 g/mol
LogP1.55
Rot. Bonds3

About ethane;hexane-2,5-diol

ethane;hexane-2,5-diol (PubChem CID 143963822) has the molecular formula C8H20O2 and a molecular weight of 148.25 g/mol. Its IUPAC name is ethane;hexane-2,5-diol.

Molecular Properties

Compound Nameethane;hexane-2,5-diol
PubChem CID143963822
Molecular FormulaC8H20O2
Molecular Weight148.25 g/mol
Exact Mass148.15
IUPAC Nameethane;hexane-2,5-diol
SMILESCC.CC(O)CCC(C)O
InChIInChI=1S/C6H14O2.C2H6/c1-5(7)3-4-6(2)8;1-2/h5-8H,3-4H2,1-2H3;1-2H3
InChIKeyITEKQVBPSLDKIJ-UHFFFAOYSA-N
XLogP1.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;5-methylhexan-2-ol
CID 144624886
pentadecane-2,5,8,11,14-pentol
CID 175190041
(5R)-5-aminohexan-2-ol
CID 144692574
acetic acid;hexane-2,5-diol
CID 71365730
butane-1,3-diol
CID 159666523
(2R)-pentan-2-ol
CID 7014876
5-hydroxy-2-methylhexanoic acid
CID 19873756
(2R,5R)-5-(methylamino)hexan-2-ol
CID 148896178
1-bromopropan-2-ol
CID 29740
(2R)-4-iodobutan-2-ol
CID 13089080
(E)-2,5-dihydroxyhexylidene(hydroxy)azanium;ethane
CID 143593952
5,6-dichlorohexan-2-ol
CID 18921122

Frequently Asked Questions

What is the IUPAC name of ethane;hexane-2,5-diol?
The IUPAC name of ethane;hexane-2,5-diol (CID 143963822) is ethane;hexane-2,5-diol.
What is the SMILES notation for ethane;hexane-2,5-diol?
The canonical SMILES for ethane;hexane-2,5-diol is CC.CC(O)CCC(C)O.
What is the InChIKey of ethane;hexane-2,5-diol?
The InChIKey is ITEKQVBPSLDKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C2H6/c1-5(7)3-4-6(2)8;1-2/h5-8H,3-4H2,1-2H3;1-2H3.
What are the key properties of ethane;hexane-2,5-diol?
ethane;hexane-2,5-diol has a molecular weight of 148.25 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;hexane-2,5-diol is sourced from PubChem (CID 143963822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).