hexane-2,3-diol;hexane-2,4-diol

C12H28O4 — CID 175419293

IUPAChexane-2,3-diol;hexane-2,4-diol
SMILESCCC(O)CC(C)O.CCCC(O)C(C)O
InChIInChI=1S/2C6H14O2/c1-3-6(8)4-5(2)7;1-3-4-6(8)5(2)7/h2*5-8H,3-4H2,1-2H3
InChIKeyTZZUPYCWGAPMQF-UHFFFAOYSA-N
MW236.35 g/mol
LogP1.06
Rot. Bonds6

About hexane-2,3-diol;hexane-2,4-diol

hexane-2,3-diol;hexane-2,4-diol (PubChem CID 175419293) has the molecular formula C12H28O4 and a molecular weight of 236.35 g/mol. Its IUPAC name is hexane-2,3-diol;hexane-2,4-diol.

Molecular Properties

Compound Namehexane-2,3-diol;hexane-2,4-diol
PubChem CID175419293
Molecular FormulaC12H28O4
Molecular Weight236.35 g/mol
Exact Mass236.20
IUPAC Namehexane-2,3-diol;hexane-2,4-diol
SMILESCCC(O)CC(C)O.CCCC(O)C(C)O
InChIInChI=1S/2C6H14O2/c1-3-6(8)4-5(2)7;1-3-4-6(8)5(2)7/h2*5-8H,3-4H2,1-2H3
InChIKeyTZZUPYCWGAPMQF-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
CID 159913798
carbanide;hexane-2,4-diol;yttrium
CID 59749638
heptane-2,4-diol
CID 161420509
heptane-3,4-diol;heptane-3,5-diol
CID 159964134
octane-2,3,6-triol
CID 90779093
nonane-2,4,6-triol
CID 87069137
5-methyloctan-3-ol
CID 19931017
octane-3,5-diol;scandium
CID 164810284
decane-2,4,7,9-tetrol
CID 87436016
hexan-3-ol
CID 12178
butane-1,2,3-triol;hexane-1,2,4-triol
CID 87997487
(3R,5R)-heptane-3,5-diol
CID 12641368

Frequently Asked Questions

What is the IUPAC name of hexane-2,3-diol;hexane-2,4-diol?
The IUPAC name of hexane-2,3-diol;hexane-2,4-diol (CID 175419293) is hexane-2,3-diol;hexane-2,4-diol.
What is the SMILES notation for hexane-2,3-diol;hexane-2,4-diol?
The canonical SMILES for hexane-2,3-diol;hexane-2,4-diol is CCC(O)CC(C)O.CCCC(O)C(C)O.
What is the InChIKey of hexane-2,3-diol;hexane-2,4-diol?
The InChIKey is TZZUPYCWGAPMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H14O2/c1-3-6(8)4-5(2)7;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-2,4-diol?
hexane-2,3-diol;hexane-2,4-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;hexane-2,4-diol is sourced from PubChem (CID 175419293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).