cyclohexane-1,2,4-triol;hexane-1,2,3,4-tetrol;hexane-1,2,3-triol;hexane-1,2,4-triol

C24H54O13 — CID 18955632

IUPACcyclohexane-1,2,4-triol;hexane-1,2,3,4-tetrol;hexane-1,2,3-triol;hexane-1,2,4-triol
SMILESCCC(O)C(O)C(O)CO.CCC(O)CC(O)CO.CCCC(O)C(O)CO.OC1CCC(O)C(O)C1
InChIInChI=1S/C6H14O4.C6H12O3.2C6H14O3/c1-2-4(8)6(10)5(9)3-7;7-4-1-2-5(8)6(9)3-4;1-2-5(8)3-6(9)4-7;1-2-3-5(8)6(9)4-7/h4-10H,2-3H2,1H3;4-9H,1-3H2;2*5-9H,2-4H2,1H3
InChIKeyVVMXXUMQPAZOPU-UHFFFAOYSA-N
MW550.68 g/mol
LogP-3.27
Rot. Bonds12

About cyclohexane-1,2,4-triol;hexane-1,2,3,4-tetrol;hexane-1,2,3-triol;hexane-1,2,4-triol

cyclohexane-1,2,4-triol;hexane-1,2,3,4-tetrol;hexane-1,2,3-triol;hexane-1,2,4-triol (PubChem CID 18955632) has the molecular formula C24H54O13 and a molecular weight of 550.68 g/mol. Its IUPAC name is cyclohexane-1,2,4-triol;hexane-1,2,3,4-tetrol;hexane-1,2,3-triol;hexane-1,2,4-triol.

Molecular Properties

Compound Namecyclohexane-1,2,4-triol;hexane-1,2,3,4-tetrol;hexane-1,2,3-triol;hexane-1,2,4-triol
PubChem CID18955632
Molecular FormulaC24H54O13
Molecular Weight550.68 g/mol
Exact Mass550.36
IUPAC Namecyclohexane-1,2,4-triol;hexane-1,2,3,4-tetrol;hexane-1,2,3-triol;hexane-1,2,4-triol
SMILESCCC(O)C(O)C(O)CO.CCC(O)CC(O)CO.CCCC(O)C(O)CO.OC1CCC(O)C(O)C1
InChIInChI=1S/C6H14O4.C6H12O3.2C6H14O3/c1-2-4(8)6(10)5(9)3-7;7-4-1-2-5(8)6(9)3-4;1-2-5(8)3-6(9)4-7;1-2-3-5(8)6(9)4-7/h4-10H,2-3H2,1H3;4-9H,1-3H2;2*5-9H,2-4H2,1H3
InChIKeyVVMXXUMQPAZOPU-UHFFFAOYSA-N
XLogP-3.27
TPSA262.99 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 5-3.27
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,2,4-triol;hexane-1,2,3,4-tetrol;hexane-1,2,3-triol;hexane-1,2,4-triol?
The IUPAC name of cyclohexane-1,2,4-triol;hexane-1,2,3,4-tetrol;hexane-1,2,3-triol;hexane-1,2,4-triol (CID 18955632) is cyclohexane-1,2,4-triol;hexane-1,2,3,4-tetrol;hexane-1,2,3-triol;hexane-1,2,4-triol.
What is the SMILES notation for cyclohexane-1,2,4-triol;hexane-1,2,3,4-tetrol;hexane-1,2,3-triol;hexane-1,2,4-triol?
The canonical SMILES for cyclohexane-1,2,4-triol;hexane-1,2,3,4-tetrol;hexane-1,2,3-triol;hexane-1,2,4-triol is CCC(O)C(O)C(O)CO.CCC(O)CC(O)CO.CCCC(O)C(O)CO.OC1CCC(O)C(O)C1.
What is the InChIKey of cyclohexane-1,2,4-triol;hexane-1,2,3,4-tetrol;hexane-1,2,3-triol;hexane-1,2,4-triol?
The InChIKey is VVMXXUMQPAZOPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4.C6H12O3.2C6H14O3/c1-2-4(8)6(10)5(9)3-7;7-4-1-2-5(8)6(9)3-4;1-2-5(8)3-6(9)4-7;1-2-3-5(8)6(9)4-7/h4-10H,2-3H2,1H3;4-9H,1-3H2;2*5-9H,2-4H2,1H3.
What are the key properties of cyclohexane-1,2,4-triol;hexane-1,2,3,4-tetrol;hexane-1,2,3-triol;hexane-1,2,4-triol?
cyclohexane-1,2,4-triol;hexane-1,2,3,4-tetrol;hexane-1,2,3-triol;hexane-1,2,4-triol has a molecular weight of 550.68 g/mol, XLogP of -3.27, 12 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,2,4-triol;hexane-1,2,3,4-tetrol;hexane-1,2,3-triol;hexane-1,2,4-triol is sourced from PubChem (CID 18955632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).