6-oxo-6-(1,1,6-trihydroxyhexoxy)hexanoic acid

C12H22O7 — CID 88746025

IUPAC6-oxo-6-(1,1,6-trihydroxyhexoxy)hexanoic acid
SMILESO=C(O)CCCCC(=O)OC(O)(O)CCCCCO
InChIInChI=1S/C12H22O7/c13-9-5-1-4-8-12(17,18)19-11(16)7-3-2-6-10(14)15/h13,17-18H,1-9H2,(H,14,15)
InChIKeyBCHHRNVRCCTSQO-UHFFFAOYSA-N
MW278.30 g/mol
LogP0.37
Rot. Bonds11

About 6-oxo-6-(1,1,6-trihydroxyhexoxy)hexanoic acid

6-oxo-6-(1,1,6-trihydroxyhexoxy)hexanoic acid (PubChem CID 88746025) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is 6-oxo-6-(1,1,6-trihydroxyhexoxy)hexanoic acid.

Molecular Properties

Compound Name6-oxo-6-(1,1,6-trihydroxyhexoxy)hexanoic acid
PubChem CID88746025
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name6-oxo-6-(1,1,6-trihydroxyhexoxy)hexanoic acid
SMILESO=C(O)CCCCC(=O)OC(O)(O)CCCCCO
InChIInChI=1S/C12H22O7/c13-9-5-1-4-8-12(17,18)19-11(16)7-3-2-6-10(14)15/h13,17-18H,1-9H2,(H,14,15)
InChIKeyBCHHRNVRCCTSQO-UHFFFAOYSA-N
XLogP0.37
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

10-hydroxydecanoic acid
CID 138734563
38-hydroxyoctatriacontanoic acid
CID 18981443
31-hydroxyhentriacontanoic acid
CID 71339995
hexane-1,6-diol;tetradecanedioic acid
CID 158984327
butane-1,4-diol;hexanedioic acid;bis(hexane-1,6-diol)
CID 161164712
butanedioic acid;butane-1,4-diol;decanedioic acid
CID 175347429
12-hydroxydodecanoic acid;zinc
CID 88673734
CID 162333795
CID 162333795
ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol
CID 174881937
5-hydroxypentanoic acid
CID 25945
6-[6-[6-[6-[6-[6-[6-[6-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88979293
15-(15-hydroxypentadecanoyloxy)pentadecanoic acid
CID 5204801

Frequently Asked Questions

What is the IUPAC name of 6-oxo-6-(1,1,6-trihydroxyhexoxy)hexanoic acid?
The IUPAC name of 6-oxo-6-(1,1,6-trihydroxyhexoxy)hexanoic acid (CID 88746025) is 6-oxo-6-(1,1,6-trihydroxyhexoxy)hexanoic acid.
What is the SMILES notation for 6-oxo-6-(1,1,6-trihydroxyhexoxy)hexanoic acid?
The canonical SMILES for 6-oxo-6-(1,1,6-trihydroxyhexoxy)hexanoic acid is O=C(O)CCCCC(=O)OC(O)(O)CCCCCO.
What is the InChIKey of 6-oxo-6-(1,1,6-trihydroxyhexoxy)hexanoic acid?
The InChIKey is BCHHRNVRCCTSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7/c13-9-5-1-4-8-12(17,18)19-11(16)7-3-2-6-10(14)15/h13,17-18H,1-9H2,(H,14,15).
What are the key properties of 6-oxo-6-(1,1,6-trihydroxyhexoxy)hexanoic acid?
6-oxo-6-(1,1,6-trihydroxyhexoxy)hexanoic acid has a molecular weight of 278.30 g/mol, XLogP of 0.37, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-6-(1,1,6-trihydroxyhexoxy)hexanoic acid is sourced from PubChem (CID 88746025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).