bis(6-hydroxyhexanoyloxy)methyl 6-hydroxyhexanoate;dihydroxymethyl 6-hydroxyhexanoate;6-hydroxyhexanoyloxymethyl 6-hydroxyhexanoate;[hydroxy(6-hydroxyhexanoyloxy)methyl] 6-hydroxyhexanoate;hydroxymethyl 6-hydroxyhexanoate

C59H110O31 — CID 158003076

IUPACbis(6-hydroxyhexanoyloxy)methyl 6-hydroxyhexanoate;dihydroxymethyl 6-hydroxyhexanoate;6-hydroxyhexanoyloxymethyl 6-hydroxyhexanoate;[hydroxy(6-hydroxyhexanoyloxy)methyl] 6-hydroxyhexanoate;hydroxymethyl 6-hydroxyhexanoate
SMILESO=C(CCCCCO)OC(O)O.O=C(CCCCCO)OC(O)OC(=O)CCCCCO.O=C(CCCCCO)OC(OC(=O)CCCCCO)OC(=O)CCCCCO.O=C(CCCCCO)OCO.O=C(CCCCCO)OCOC(=O)CCCCCO
InChIInChI=1S/C19H34O9.C13H24O7.C13H24O6.C7H14O5.C7H14O4/c20-13-7-1-4-10-16(23)26-19(27-17(24)11-5-2-8-14-21)28-18(25)12-6-3-9-15-22;14-9-5-1-3-7-11(16)19-13(18)20-12(17)8-4-2-6-10-15;14-9-5-1-3-7-12(16)18-11-19-13(17)8-4-2-6-10-15;8-5-3-1-2-4-6(9)12-7(10)11;8-5-3-1-2-4-7(10)11-6-9/h19-22H,1-15H2;13-15,18H,1-10H2;14-15H,1-11H2;7-8,10-11H,1-5H2;8-9H,1-6H2
InChIKeyFDYSBZHGIYNJGB-UHFFFAOYSA-N
MW1315.50 g/mol
LogP2.53
Rot. Bonds54

About bis(6-hydroxyhexanoyloxy)methyl 6-hydroxyhexanoate;dihydroxymethyl 6-hydroxyhexanoate;6-hydroxyhexanoyloxymethyl 6-hydroxyhexanoate;[hydroxy(6-hydroxyhexanoyloxy)methyl] 6-hydroxyhexanoate;hydroxymethyl 6-hydroxyhexanoate

bis(6-hydroxyhexanoyloxy)methyl 6-hydroxyhexanoate;dihydroxymethyl 6-hydroxyhexanoate;6-hydroxyhexanoyloxymethyl 6-hydroxyhexanoate;[hydroxy(6-hydroxyhexanoyloxy)methyl] 6-hydroxyhexanoate;hydroxymethyl 6-hydroxyhexanoate (PubChem CID 158003076) has the molecular formula C59H110O31 and a molecular weight of 1315.50 g/mol. Its IUPAC name is bis(6-hydroxyhexanoyloxy)methyl 6-hydroxyhexanoate;dihydroxymethyl 6-hydroxyhexanoate;6-hydroxyhexanoyloxymethyl 6-hydroxyhexanoate;[hydroxy(6-hydroxyhexanoyloxy)methyl] 6-hydroxyhexanoate;hydroxymethyl 6-hydroxyhexanoate.

Molecular Properties

Compound Namebis(6-hydroxyhexanoyloxy)methyl 6-hydroxyhexanoate;dihydroxymethyl 6-hydroxyhexanoate;6-hydroxyhexanoyloxymethyl 6-hydroxyhexanoate;[hydroxy(6-hydroxyhexanoyloxy)methyl] 6-hydroxyhexanoate;hydroxymethyl 6-hydroxyhexanoate
PubChem CID158003076
Molecular FormulaC59H110O31
Molecular Weight1315.50 g/mol
Exact Mass1314.70
IUPAC Namebis(6-hydroxyhexanoyloxy)methyl 6-hydroxyhexanoate;dihydroxymethyl 6-hydroxyhexanoate;6-hydroxyhexanoyloxymethyl 6-hydroxyhexanoate;[hydroxy(6-hydroxyhexanoyloxy)methyl] 6-hydroxyhexanoate;hydroxymethyl 6-hydroxyhexanoate
SMILESO=C(CCCCCO)OC(O)O.O=C(CCCCCO)OC(O)OC(=O)CCCCCO.O=C(CCCCCO)OC(OC(=O)CCCCCO)OC(=O)CCCCCO.O=C(CCCCCO)OCO.O=C(CCCCCO)OCOC(=O)CCCCCO
InChIInChI=1S/C19H34O9.C13H24O7.C13H24O6.C7H14O5.C7H14O4/c20-13-7-1-4-10-16(23)26-19(27-17(24)11-5-2-8-14-21)28-18(25)12-6-3-9-15-22;14-9-5-1-3-7-11(16)19-13(18)20-12(17)8-4-2-6-10-15;14-9-5-1-3-7-12(16)18-11-19-13(17)8-4-2-6-10-15;8-5-3-1-2-4-6(9)12-7(10)11;8-5-3-1-2-4-7(10)11-6-9/h19-22H,1-15H2;13-15,18H,1-10H2;14-15H,1-11H2;7-8,10-11H,1-5H2;8-9H,1-6H2
InChIKeyFDYSBZHGIYNJGB-UHFFFAOYSA-N
XLogP2.53
TPSA499.69 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds54
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001315.50
LogP ≤ 52.53
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bis(6-hydroxyhexanoyloxy)methyl 6-hydroxyhexanoate;dihydroxymethyl 6-hydroxyhexanoate;6-hydroxyhexanoyloxymethyl 6-hydroxyhexanoate;[hydroxy(6-hydroxyhexanoyloxy)methyl] 6-hydroxyhexanoate;hydroxymethyl 6-hydroxyhexanoate with MolForge

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Related Compounds

bis(hydroxymethyl) hexanedioate
CID 22892542
2,3-dihydroxybutanedioic acid;hydroxymethyl 4-hydroxybutanoate
CID 174576056
dihydroxymethyl nonanoate
CID 118275765
bis(hydroxymethyl) pentanedioate
CID 56975769
6-methoxyhexanoyloxymethyl 6-hydroxyhexanoate
CID 170088315
[(2R)-2,3-dihydroxypropyl] 34-hydroxytetratriacontanoate
CID 162985486
bis(4-hydroxybutyl) octanedioate
CID 58519863
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
azane;dihydroxymethyl octadecanoate
CID 174373244
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085
hydroxymethyl tetratriacontanoate
CID 141312892

Frequently Asked Questions

What is the IUPAC name of bis(6-hydroxyhexanoyloxy)methyl 6-hydroxyhexanoate;dihydroxymethyl 6-hydroxyhexanoate;6-hydroxyhexanoyloxymethyl 6-hydroxyhexanoate;[hydroxy(6-hydroxyhexanoyloxy)methyl] 6-hydroxyhexanoate;hydroxymethyl 6-hydroxyhexanoate?
The IUPAC name of bis(6-hydroxyhexanoyloxy)methyl 6-hydroxyhexanoate;dihydroxymethyl 6-hydroxyhexanoate;6-hydroxyhexanoyloxymethyl 6-hydroxyhexanoate;[hydroxy(6-hydroxyhexanoyloxy)methyl] 6-hydroxyhexanoate;hydroxymethyl 6-hydroxyhexanoate (CID 158003076) is bis(6-hydroxyhexanoyloxy)methyl 6-hydroxyhexanoate;dihydroxymethyl 6-hydroxyhexanoate;6-hydroxyhexanoyloxymethyl 6-hydroxyhexanoate;[hydroxy(6-hydroxyhexanoyloxy)methyl] 6-hydroxyhexanoate;hydroxymethyl 6-hydroxyhexanoate.
What is the SMILES notation for bis(6-hydroxyhexanoyloxy)methyl 6-hydroxyhexanoate;dihydroxymethyl 6-hydroxyhexanoate;6-hydroxyhexanoyloxymethyl 6-hydroxyhexanoate;[hydroxy(6-hydroxyhexanoyloxy)methyl] 6-hydroxyhexanoate;hydroxymethyl 6-hydroxyhexanoate?
The canonical SMILES for bis(6-hydroxyhexanoyloxy)methyl 6-hydroxyhexanoate;dihydroxymethyl 6-hydroxyhexanoate;6-hydroxyhexanoyloxymethyl 6-hydroxyhexanoate;[hydroxy(6-hydroxyhexanoyloxy)methyl] 6-hydroxyhexanoate;hydroxymethyl 6-hydroxyhexanoate is O=C(CCCCCO)OC(O)O.O=C(CCCCCO)OC(O)OC(=O)CCCCCO.O=C(CCCCCO)OC(OC(=O)CCCCCO)OC(=O)CCCCCO.O=C(CCCCCO)OCO.O=C(CCCCCO)OCOC(=O)CCCCCO.
What is the InChIKey of bis(6-hydroxyhexanoyloxy)methyl 6-hydroxyhexanoate;dihydroxymethyl 6-hydroxyhexanoate;6-hydroxyhexanoyloxymethyl 6-hydroxyhexanoate;[hydroxy(6-hydroxyhexanoyloxy)methyl] 6-hydroxyhexanoate;hydroxymethyl 6-hydroxyhexanoate?
The InChIKey is FDYSBZHGIYNJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O9.C13H24O7.C13H24O6.C7H14O5.C7H14O4/c20-13-7-1-4-10-16(23)26-19(27-17(24)11-5-2-8-14-21)28-18(25)12-6-3-9-15-22;14-9-5-1-3-7-11(16)19-13(18)20-12(17)8-4-2-6-10-15;14-9-5-1-3-7-12(16)18-11-19-13(17)8-4-2-6-10-15;8-5-3-1-2-4-6(9)12-7(10)11;8-5-3-1-2-4-7(10)11-6-9/h19-22H,1-15H2;13-15,18H,1-10H2;14-15H,1-11H2;7-8,10-11H,1-5H2;8-9H,1-6H2.
What are the key properties of bis(6-hydroxyhexanoyloxy)methyl 6-hydroxyhexanoate;dihydroxymethyl 6-hydroxyhexanoate;6-hydroxyhexanoyloxymethyl 6-hydroxyhexanoate;[hydroxy(6-hydroxyhexanoyloxy)methyl] 6-hydroxyhexanoate;hydroxymethyl 6-hydroxyhexanoate?
bis(6-hydroxyhexanoyloxy)methyl 6-hydroxyhexanoate;dihydroxymethyl 6-hydroxyhexanoate;6-hydroxyhexanoyloxymethyl 6-hydroxyhexanoate;[hydroxy(6-hydroxyhexanoyloxy)methyl] 6-hydroxyhexanoate;hydroxymethyl 6-hydroxyhexanoate has a molecular weight of 1315.50 g/mol, XLogP of 2.53, 54 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-hydroxyhexanoyloxy)methyl 6-hydroxyhexanoate;dihydroxymethyl 6-hydroxyhexanoate;6-hydroxyhexanoyloxymethyl 6-hydroxyhexanoate;[hydroxy(6-hydroxyhexanoyloxy)methyl] 6-hydroxyhexanoate;hydroxymethyl 6-hydroxyhexanoate is sourced from PubChem (CID 158003076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).