hexane-2,3-diol

C12H28O4 — CID 159913798

IUPAChexane-2,3-diol
SMILESCCCC(O)C(C)O.CCCC(O)C(C)O
InChIInChI=1S/2C6H14O2/c2*1-3-4-6(8)5(2)7/h2*5-8H,3-4H2,1-2H3
InChIKeyNXNBGFCWLISHHS-UHFFFAOYSA-N
MW236.35 g/mol
LogP1.06
Rot. Bonds6

About hexane-2,3-diol

hexane-2,3-diol (PubChem CID 159913798) has the molecular formula C12H28O4 and a molecular weight of 236.35 g/mol. Its IUPAC name is hexane-2,3-diol.

Molecular Properties

Compound Namehexane-2,3-diol
PubChem CID159913798
Molecular FormulaC12H28O4
Molecular Weight236.35 g/mol
Exact Mass236.20
IUPAC Namehexane-2,3-diol
SMILESCCCC(O)C(C)O.CCCC(O)C(C)O
InChIInChI=1S/2C6H14O2/c2*1-3-4-6(8)5(2)7/h2*5-8H,3-4H2,1-2H3
InChIKeyNXNBGFCWLISHHS-UHFFFAOYSA-N
XLogP1.06
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

hexane-2,3-diol;hexane-2,4-diol
CID 175419293
octane-4,5-diol;hydrate
CID 141056272
(2R,3S)-dodecane-2,3-diol
CID 163394646
octane-2,3-diol;hydrochloride
CID 175007054
decane-4,5,6,7-tetrol
CID 73238857
(2S,3S)-2-aminohexan-3-ol
CID 55285025
(2S,3R,4R)-3-methoxyheptane-2,4-diol
CID 10012212
6-methylheptane-2,3-diol
CID 57080591
(2R)-3-methylhexan-2-ol
CID 88692749
2-(hydroxymethylamino)hexan-3-ol
CID 87770295
5-propan-2-yloctan-4-ol
CID 23385171
(4S,5R)-5-propan-2-yloctan-4-ol
CID 59911289

Frequently Asked Questions

What is the IUPAC name of hexane-2,3-diol?
The IUPAC name of hexane-2,3-diol (CID 159913798) is hexane-2,3-diol.
What is the SMILES notation for hexane-2,3-diol?
The canonical SMILES for hexane-2,3-diol is CCCC(O)C(C)O.CCCC(O)C(C)O.
What is the InChIKey of hexane-2,3-diol?
The InChIKey is NXNBGFCWLISHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14O2/c2*1-3-4-6(8)5(2)7/h2*5-8H,3-4H2,1-2H3.
What are the key properties of hexane-2,3-diol?
hexane-2,3-diol has a molecular weight of 236.35 g/mol, XLogP of 1.06, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-2,3-diol is sourced from PubChem (CID 159913798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).