[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate

C20H36O7 — CID 165092850

IUPAC[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCCCCOC(=O)CCCCCO
InChIInChI=1S/C20H36O7/c1-4-20(2,3)19(24)27-16-15-26-18(23)12-8-6-10-14-25-17(22)11-7-5-9-13-21/h21H,4-16H2,1-3H3
InChIKeyIPIBMQMSOLWXPN-UHFFFAOYSA-N
MW388.50 g/mol
LogP3.17
Rot. Bonds16

About [6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate

[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate (PubChem CID 165092850) has the molecular formula C20H36O7 and a molecular weight of 388.50 g/mol. Its IUPAC name is [6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate.

Molecular Properties

Compound Name[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate
PubChem CID165092850
Molecular FormulaC20H36O7
Molecular Weight388.50 g/mol
Exact Mass388.25
IUPAC Name[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate
SMILESCCC(C)(C)C(=O)OCCOC(=O)CCCCCOC(=O)CCCCCO
InChIInChI=1S/C20H36O7/c1-4-20(2,3)19(24)27-16-15-26-18(23)12-8-6-10-14-25-17(22)11-7-5-9-13-21/h21H,4-16H2,1-3H3
InChIKeyIPIBMQMSOLWXPN-UHFFFAOYSA-N
XLogP3.17
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(5-aminopentanoyloxy)ethyl 2,2-dimethylbutanoate
CID 89221864
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
bis(10-hydroxydecyl) tetradecanedioate
CID 171852033
bis(7-hydroxyheptyl) icosanedioate
CID 91383667
bis(4-hydroxybutyl) octanedioate
CID 58519863
4-[4-(2,2-dimethylbutanoyloxy)butoxy]-4-oxobutanoic acid
CID 58715917
[4-(6-methylsulfanylhexoxy)-4-oxobutyl] 2,2-dimethylbutanoate
CID 161217773
12-hydroxydodecyl dodecanoate
CID 23320424
31-hydroxyhentriacontyl dodecanoate
CID 166097629
6-hydroxyhexyl octanoate
CID 23036666
12-hydroxydodecyl icosanoate
CID 170849788
9-hydroxynonyl nonanoate
CID 171474972

Frequently Asked Questions

What is the IUPAC name of [6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate?
The IUPAC name of [6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate (CID 165092850) is [6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate.
What is the SMILES notation for [6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate?
The canonical SMILES for [6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate is CCC(C)(C)C(=O)OCCOC(=O)CCCCCOC(=O)CCCCCO.
What is the InChIKey of [6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate?
The InChIKey is IPIBMQMSOLWXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O7/c1-4-20(2,3)19(24)27-16-15-26-18(23)12-8-6-10-14-25-17(22)11-7-5-9-13-21/h21H,4-16H2,1-3H3.
What are the key properties of [6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate?
[6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate has a molecular weight of 388.50 g/mol, XLogP of 3.17, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(2,2-dimethylbutanoyloxy)ethoxy]-6-oxohexyl] 6-hydroxyhexanoate is sourced from PubChem (CID 165092850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).