[6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate

C114H216O30 — CID 164962418

IUPAC[6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate
SMILESCC(C)(C)CCCCOC(=O)CCCCCO.CC(C)(C)CCCCOC(=O)CCCCCOC(=O)CCCCCO.CC(C)(C)CCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCO.CC(C)(C)CCOC(=O)CCCCCO.CC(C)(C)CCOC(=O)CCCCCOC(=O)CCCCCO.CC(C)(C)CCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCO
InChIInChI=1S/C26H48O7.C24H44O7.C20H38O5.C18H34O5.C14H28O3.C12H24O3/c1-26(2,3)18-10-14-22-33-25(30)17-9-6-13-21-32-24(29)16-8-5-12-20-31-23(28)15-7-4-11-19-27;1-24(2,3)16-20-31-23(28)15-9-6-12-19-30-22(27)14-8-5-11-18-29-21(26)13-7-4-10-17-25;1-20(2,3)14-8-11-17-25-19(23)13-7-5-10-16-24-18(22)12-6-4-9-15-21;1-18(2,3)12-15-23-17(21)11-7-5-9-14-22-16(20)10-6-4-8-13-19;1-14(2,3)10-6-8-12-17-13(16)9-5-4-7-11-15;1-12(2,3)8-10-15-11(14)7-5-4-6-9-13/h27H,4-22H2,1-3H3;25H,4-20H2,1-3H3;21H,4-17H2,1-3H3;19H,4-15H2,1-3H3;15H,4-12H2,1-3H3;13H,4-10H2,1-3H3
InChIKeyCAEOVBAXKVSHFA-UHFFFAOYSA-N
MW2066.95 g/mol
LogP24.07
Rot. Bonds84

About [6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate

[6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate (PubChem CID 164962418) has the molecular formula C114H216O30 and a molecular weight of 2066.95 g/mol. Its IUPAC name is [6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate.

Molecular Properties

Compound Name[6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate
PubChem CID164962418
Molecular FormulaC114H216O30
Molecular Weight2066.95 g/mol
Exact Mass2065.54
IUPAC Name[6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate
SMILESCC(C)(C)CCCCOC(=O)CCCCCO.CC(C)(C)CCCCOC(=O)CCCCCOC(=O)CCCCCO.CC(C)(C)CCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCO.CC(C)(C)CCOC(=O)CCCCCO.CC(C)(C)CCOC(=O)CCCCCOC(=O)CCCCCO.CC(C)(C)CCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCO
InChIInChI=1S/C26H48O7.C24H44O7.C20H38O5.C18H34O5.C14H28O3.C12H24O3/c1-26(2,3)18-10-14-22-33-25(30)17-9-6-13-21-32-24(29)16-8-5-12-20-31-23(28)15-7-4-11-19-27;1-24(2,3)16-20-31-23(28)15-9-6-12-19-30-22(27)14-8-5-11-18-29-21(26)13-7-4-10-17-25;1-20(2,3)14-8-11-17-25-19(23)13-7-5-10-16-24-18(22)12-6-4-9-15-21;1-18(2,3)12-15-23-17(21)11-7-5-9-14-22-16(20)10-6-4-8-13-19;1-14(2,3)10-6-8-12-17-13(16)9-5-4-7-11-15;1-12(2,3)8-10-15-11(14)7-5-4-6-9-13/h27H,4-22H2,1-3H3;25H,4-20H2,1-3H3;21H,4-17H2,1-3H3;19H,4-15H2,1-3H3;15H,4-12H2,1-3H3;13H,4-10H2,1-3H3
InChIKeyCAEOVBAXKVSHFA-UHFFFAOYSA-N
XLogP24.07
TPSA436.98 Ų
H-Bond Donors6
H-Bond Acceptors30
Rotatable Bonds84
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002066.95
LogP ≤ 524.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate with MolForge

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Launch Full Analysis

Related Compounds

decyl 6,6-dimethylheptanoate
CID 141285002
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
CID 158211085
5-(6,6-dimethylheptoxy)-5-oxopentanoic acid
CID 154349914
6-methylheptyl 7,7-dimethyloctanoate
CID 22760230
7,7-dimethyloctyl 2-hydroxyacetate
CID 138647116
6-O-(3-hydroxy-2,2-dimethylpropyl) 1-O-(6-hydroxyhexyl) hexanedioate
CID 58435885
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666

Frequently Asked Questions

What is the IUPAC name of [6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate?
The IUPAC name of [6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate (CID 164962418) is [6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate.
What is the SMILES notation for [6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate?
The canonical SMILES for [6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate is CC(C)(C)CCCCOC(=O)CCCCCO.CC(C)(C)CCCCOC(=O)CCCCCOC(=O)CCCCCO.CC(C)(C)CCCCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCO.CC(C)(C)CCOC(=O)CCCCCO.CC(C)(C)CCOC(=O)CCCCCOC(=O)CCCCCO.CC(C)(C)CCOC(=O)CCCCCOC(=O)CCCCCOC(=O)CCCCCO.
What is the InChIKey of [6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate?
The InChIKey is CAEOVBAXKVSHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O7.C24H44O7.C20H38O5.C18H34O5.C14H28O3.C12H24O3/c1-26(2,3)18-10-14-22-33-25(30)17-9-6-13-21-32-24(29)16-8-5-12-20-31-23(28)15-7-4-11-19-27;1-24(2,3)16-20-31-23(28)15-9-6-12-19-30-22(27)14-8-5-11-18-29-21(26)13-7-4-10-17-25;1-20(2,3)14-8-11-17-25-19(23)13-7-5-10-16-24-18(22)12-6-4-9-15-21;1-18(2,3)12-15-23-17(21)11-7-5-9-14-22-16(20)10-6-4-8-13-19;1-14(2,3)10-6-8-12-17-13(16)9-5-4-7-11-15;1-12(2,3)8-10-15-11(14)7-5-4-6-9-13/h27H,4-22H2,1-3H3;25H,4-20H2,1-3H3;21H,4-17H2,1-3H3;19H,4-15H2,1-3H3;15H,4-12H2,1-3H3;13H,4-10H2,1-3H3.
What are the key properties of [6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate?
[6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate has a molecular weight of 2066.95 g/mol, XLogP of 24.07, 84 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[6-(3,3-dimethylbutoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(3,3-dimethylbutoxy)-6-oxohexyl] 6-hydroxyhexanoate;3,3-dimethylbutyl 6-hydroxyhexanoate;[6-[6-(5,5-dimethylhexoxy)-6-oxohexoxy]-6-oxohexyl] 6-hydroxyhexanoate;[6-(5,5-dimethylhexoxy)-6-oxohexyl] 6-hydroxyhexanoate;5,5-dimethylhexyl 6-hydroxyhexanoate is sourced from PubChem (CID 164962418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).