hexane-1,1,2,3,4,5,5,6-octol

C6H14O8 — CID 88626962

IUPAChexane-1,1,2,3,4,5,5,6-octol
SMILESOCC(O)(O)C(O)C(O)C(O)C(O)O
InChIInChI=1S/C6H14O8/c7-1-6(13,14)4(10)2(8)3(9)5(11)12/h2-5,7-14H,1H2
InChIKeyMEHKQVPGJSLVII-UHFFFAOYSA-N
MW214.17 g/mol
LogP-4.95
Rot. Bonds5

About hexane-1,1,2,3,4,5,5,6-octol

hexane-1,1,2,3,4,5,5,6-octol (PubChem CID 88626962) has the molecular formula C6H14O8 and a molecular weight of 214.17 g/mol. Its IUPAC name is hexane-1,1,2,3,4,5,5,6-octol.

Molecular Properties

Compound Namehexane-1,1,2,3,4,5,5,6-octol
PubChem CID88626962
Molecular FormulaC6H14O8
Molecular Weight214.17 g/mol
Exact Mass214.07
IUPAC Namehexane-1,1,2,3,4,5,5,6-octol
SMILESOCC(O)(O)C(O)C(O)C(O)C(O)O
InChIInChI=1S/C6H14O8/c7-1-6(13,14)4(10)2(8)3(9)5(11)12/h2-5,7-14H,1H2
InChIKeyMEHKQVPGJSLVII-UHFFFAOYSA-N
XLogP-4.95
TPSA161.84 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500214.17
LogP ≤ 5-4.95
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

butane-1,1,2,3,4,4-hexol
CID 5238182
hexane-1,1,2,3,4,5,6-heptol
CID 20721397
(2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal
CID 22868666
(2S,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanoic acid
CID 71300768
2-methylpropane;2,2,4-trimethylpentane-1,3-diol
CID 160920366
ethane-1,1,1,2-tetrol
CID 22259953
2,2,4-trimethylpentane-1,3-diol;hydrate
CID 176902266
(2S,3R,4S,5R,7S,8S,9R)-5-(hydroxymethyl)-1,11-bis(methylamino)undecane-2,3,4,5,6,7,8,9,10-nonol
CID 90956499
(2R,4S)-2-methylpentane-1,2,4,5-tetrol
CID 54145508
(2R,3R,4R,5R)-3-methylhexane-1,2,3,4,5,6-hexol
CID 54330413
(3S,4S,6S)-7,7-dimethyloctane-1,3,4,5,6-pentol
CID 89370097
(E)-5-methylhex-3-ene-1,2,5-triol
CID 130145462

Frequently Asked Questions

What is the IUPAC name of hexane-1,1,2,3,4,5,5,6-octol?
The IUPAC name of hexane-1,1,2,3,4,5,5,6-octol (CID 88626962) is hexane-1,1,2,3,4,5,5,6-octol.
What is the SMILES notation for hexane-1,1,2,3,4,5,5,6-octol?
The canonical SMILES for hexane-1,1,2,3,4,5,5,6-octol is OCC(O)(O)C(O)C(O)C(O)C(O)O.
What is the InChIKey of hexane-1,1,2,3,4,5,5,6-octol?
The InChIKey is MEHKQVPGJSLVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O8/c7-1-6(13,14)4(10)2(8)3(9)5(11)12/h2-5,7-14H,1H2.
What are the key properties of hexane-1,1,2,3,4,5,5,6-octol?
hexane-1,1,2,3,4,5,5,6-octol has a molecular weight of 214.17 g/mol, XLogP of -4.95, 5 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,1,2,3,4,5,5,6-octol is sourced from PubChem (CID 88626962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).