1-(1,4-dihydroxycyclohexyl)hexane-1,2,6-triol

C12H24O5 — CID 91359192

IUPAC1-(1,4-dihydroxycyclohexyl)hexane-1,2,6-triol
SMILESOCCCCC(O)C(O)C1(O)CCC(O)CC1
InChIInChI=1S/C12H24O5/c13-8-2-1-3-10(15)11(16)12(17)6-4-9(14)5-7-12/h9-11,13-17H,1-8H2
InChIKeyCDGVYJJHGKJWIW-UHFFFAOYSA-N
MW248.32 g/mol
LogP-0.46
Rot. Bonds6

About 1-(1,4-dihydroxycyclohexyl)hexane-1,2,6-triol

1-(1,4-dihydroxycyclohexyl)hexane-1,2,6-triol (PubChem CID 91359192) has the molecular formula C12H24O5 and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-(1,4-dihydroxycyclohexyl)hexane-1,2,6-triol.

Molecular Properties

Compound Name1-(1,4-dihydroxycyclohexyl)hexane-1,2,6-triol
PubChem CID91359192
Molecular FormulaC12H24O5
Molecular Weight248.32 g/mol
Exact Mass248.16
IUPAC Name1-(1,4-dihydroxycyclohexyl)hexane-1,2,6-triol
SMILESOCCCCC(O)C(O)C1(O)CCC(O)CC1
InChIInChI=1S/C12H24O5/c13-8-2-1-3-10(15)11(16)12(17)6-4-9(14)5-7-12/h9-11,13-17H,1-8H2
InChIKeyCDGVYJJHGKJWIW-UHFFFAOYSA-N
XLogP-0.46
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 5-0.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6,6-dihydroxyhexyl)cyclohexane-1,4-diol
CID 123208346
1-[2-hydroxy-1-(2-hydroxyethoxy)ethyl]cyclohexane-1,4-diol
CID 68529032
tridecane-1,4,5,13-tetrol
CID 57164237
4,4-bis(2-hydroxyethyl)cyclohexan-1-ol
CID 141270843
nonane-1,2,3,9-tetrol
CID 87488161
1-[1,4-dihydroxy-1-(2-hydroxyethoxy)butyl]cyclohexane-1,4-diol
CID 67723927
1-aminoheptane-1,2,7-triol
CID 87845993
7-methyloctane-1,6-diol
CID 54253773
nonane-1,5,6-triol
CID 174941867
9-methyldecane-1,8-diol
CID 107094660
1-[1,4-bis(hydroxymethyl)cyclohexyl]hexane-1,6-diol
CID 123228794
4,5-dichlorodecane-1,3,6,10-tetrol
CID 19107662

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dihydroxycyclohexyl)hexane-1,2,6-triol?
The IUPAC name of 1-(1,4-dihydroxycyclohexyl)hexane-1,2,6-triol (CID 91359192) is 1-(1,4-dihydroxycyclohexyl)hexane-1,2,6-triol.
What is the SMILES notation for 1-(1,4-dihydroxycyclohexyl)hexane-1,2,6-triol?
The canonical SMILES for 1-(1,4-dihydroxycyclohexyl)hexane-1,2,6-triol is OCCCCC(O)C(O)C1(O)CCC(O)CC1.
What is the InChIKey of 1-(1,4-dihydroxycyclohexyl)hexane-1,2,6-triol?
The InChIKey is CDGVYJJHGKJWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O5/c13-8-2-1-3-10(15)11(16)12(17)6-4-9(14)5-7-12/h9-11,13-17H,1-8H2.
What are the key properties of 1-(1,4-dihydroxycyclohexyl)hexane-1,2,6-triol?
1-(1,4-dihydroxycyclohexyl)hexane-1,2,6-triol has a molecular weight of 248.32 g/mol, XLogP of -0.46, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dihydroxycyclohexyl)hexane-1,2,6-triol is sourced from PubChem (CID 91359192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).