6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane

C24H58O6 — CID 158211085

IUPAC6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
SMILESC.C.C.C.C.C.O=C(CCCCCO)OCCCCCCOC(=O)CCCCCO
InChIInChI=1S/C18H34O6.6CH4/c19-13-7-3-5-11-17(21)23-15-9-1-2-10-16-24-18(22)12-6-4-8-14-20;;;;;;/h19-20H,1-16H2;6*1H4
InChIKeyGCBWRJFUYJRJLX-UHFFFAOYSA-N
MW442.72 g/mol
LogP6.56
Rot. Bonds17

About 6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane

6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane (PubChem CID 158211085) has the molecular formula C24H58O6 and a molecular weight of 442.72 g/mol. Its IUPAC name is 6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane.

Molecular Properties

Compound Name6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
PubChem CID158211085
Molecular FormulaC24H58O6
Molecular Weight442.72 g/mol
Exact Mass442.42
IUPAC Name6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane
SMILESC.C.C.C.C.C.O=C(CCCCCO)OCCCCCCOC(=O)CCCCCO
InChIInChI=1S/C18H34O6.6CH4/c19-13-7-3-5-11-17(21)23-15-9-1-2-10-16-24-18(22)12-6-4-8-14-20;;;;;;/h19-20H,1-16H2;6*1H4
InChIKeyGCBWRJFUYJRJLX-UHFFFAOYSA-N
XLogP6.56
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.72
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
15-(15-hydroxypentadecanoyloxy)pentadecanoic acid
CID 5204801
5-(6-hydroxyhexanoyloxy)pentanoic acid
CID 87986375
9-hydroxynonyl 8-bromooctanoate
CID 71420603
6-[6-[6-[6-[6-[6-[6-[6-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoic acid
CID 88979293
8-(7-hydroxyheptoxy)-8-oxooctanoic acid
CID 162853093
7-(7-hydroxyheptanoyloxy)heptanoic acid
CID 90997926
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-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane?
The IUPAC name of 6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane (CID 158211085) is 6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane.
What is the SMILES notation for 6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane?
The canonical SMILES for 6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane is C.C.C.C.C.C.O=C(CCCCCO)OCCCCCCOC(=O)CCCCCO.
What is the InChIKey of 6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane?
The InChIKey is GCBWRJFUYJRJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O6.6CH4/c19-13-7-3-5-11-17(21)23-15-9-1-2-10-16-24-18(22)12-6-4-8-14-20;;;;;;/h19-20H,1-16H2;6*1H4.
What are the key properties of 6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane?
6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane has a molecular weight of 442.72 g/mol, XLogP of 6.56, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-hydroxyhexanoyloxy)hexyl 6-hydroxyhexanoate;methane is sourced from PubChem (CID 158211085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).