hexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol;prop-1-ene

C12H28O9 — CID 137407804

IUPAChexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol;prop-1-ene
SMILESC=CC.OCC(O)C(O)C(O)C(O)CO.OCC(O)CO
InChIInChI=1S/C6H14O6.C3H8O3.C3H6/c7-1-3(9)5(11)6(12)4(10)2-8;4-1-3(6)2-5;1-3-2/h3-12H,1-2H2;3-6H,1-2H2;3H,1H2,2H3
InChIKeyLPHNGAZSWTUNMW-UHFFFAOYSA-N
MW316.35 g/mol
LogP-4.06
Rot. Bonds7

About hexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol;prop-1-ene

hexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol;prop-1-ene (PubChem CID 137407804) has the molecular formula C12H28O9 and a molecular weight of 316.35 g/mol. Its IUPAC name is hexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol;prop-1-ene.

Molecular Properties

Compound Namehexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol;prop-1-ene
PubChem CID137407804
Molecular FormulaC12H28O9
Molecular Weight316.35 g/mol
Exact Mass316.17
IUPAC Namehexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol;prop-1-ene
SMILESC=CC.OCC(O)C(O)C(O)C(O)CO.OCC(O)CO
InChIInChI=1S/C6H14O6.C3H8O3.C3H6/c7-1-3(9)5(11)6(12)4(10)2-8;4-1-3(6)2-5;1-3-2/h3-12H,1-2H2;3-6H,1-2H2;3H,1H2,2H3
InChIKeyLPHNGAZSWTUNMW-UHFFFAOYSA-N
XLogP-4.06
TPSA182.07 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.35
LogP ≤ 5-4.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;propane-1,2,3-triol;prop-1-ene
CID 137407803
ethane-1,2-diol;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol
CID 161114526
2,3,4,5,6-pentahydroxyhexanal;prop-1-ene
CID 174814472
hexane-1,2,3,4,5,6-hexol;methanol
CID 174767977
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
(2S,3S,4R,5S)-hept-6-ene-1,2,3,4,5-pentol
CID 154708941
(2R,3R,4R)-oct-7-ene-1,2,3,4,5-pentol
CID 134906193
ethanol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;bis(propane-1,2,3-triol)
CID 173331965
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol
CID 87178496
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;zinc
CID 88619828

Frequently Asked Questions

What is the IUPAC name of hexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol;prop-1-ene?
The IUPAC name of hexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol;prop-1-ene (CID 137407804) is hexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol;prop-1-ene.
What is the SMILES notation for hexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol;prop-1-ene?
The canonical SMILES for hexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol;prop-1-ene is C=CC.OCC(O)C(O)C(O)C(O)CO.OCC(O)CO.
What is the InChIKey of hexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol;prop-1-ene?
The InChIKey is LPHNGAZSWTUNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O6.C3H8O3.C3H6/c7-1-3(9)5(11)6(12)4(10)2-8;4-1-3(6)2-5;1-3-2/h3-12H,1-2H2;3-6H,1-2H2;3H,1H2,2H3.
What are the key properties of hexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol;prop-1-ene?
hexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol;prop-1-ene has a molecular weight of 316.35 g/mol, XLogP of -4.06, 7 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2,3,4,5,6-hexol;propane-1,2,3-triol;prop-1-ene is sourced from PubChem (CID 137407804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).