[2,2-bis(ethoxymethyl)-3-[6-(2-hydroxyacetyl)oxyhexanoyloxy]propyl] 6-(2-hydroxyacetyl)oxyhexanoate

C25H44O12 — CID 87846797

IUPAC[2,2-bis(ethoxymethyl)-3-[6-(2-hydroxyacetyl)oxyhexanoyloxy]propyl] 6-(2-hydroxyacetyl)oxyhexanoate
SMILESCCOCC(COCC)(COC(=O)CCCCCOC(=O)CO)COC(=O)CCCCCOC(=O)CO
InChIInChI=1S/C25H44O12/c1-3-32-17-25(18-33-4-2,19-36-21(28)11-7-5-9-13-34-23(30)15-26)20-37-22(29)12-8-6-10-14-35-24(31)16-27/h26-27H,3-20H2,1-2H3
InChIKeyBOFJSMWMYMPKFW-UHFFFAOYSA-N
MW536.62 g/mol
LogP1.32
Rot. Bonds24

About [2,2-bis(ethoxymethyl)-3-[6-(2-hydroxyacetyl)oxyhexanoyloxy]propyl] 6-(2-hydroxyacetyl)oxyhexanoate

[2,2-bis(ethoxymethyl)-3-[6-(2-hydroxyacetyl)oxyhexanoyloxy]propyl] 6-(2-hydroxyacetyl)oxyhexanoate (PubChem CID 87846797) has the molecular formula C25H44O12 and a molecular weight of 536.62 g/mol. Its IUPAC name is [2,2-bis(ethoxymethyl)-3-[6-(2-hydroxyacetyl)oxyhexanoyloxy]propyl] 6-(2-hydroxyacetyl)oxyhexanoate.

Molecular Properties

Compound Name[2,2-bis(ethoxymethyl)-3-[6-(2-hydroxyacetyl)oxyhexanoyloxy]propyl] 6-(2-hydroxyacetyl)oxyhexanoate
PubChem CID87846797
Molecular FormulaC25H44O12
Molecular Weight536.62 g/mol
Exact Mass536.28
IUPAC Name[2,2-bis(ethoxymethyl)-3-[6-(2-hydroxyacetyl)oxyhexanoyloxy]propyl] 6-(2-hydroxyacetyl)oxyhexanoate
SMILESCCOCC(COCC)(COC(=O)CCCCCOC(=O)CO)COC(=O)CCCCCOC(=O)CO
InChIInChI=1S/C25H44O12/c1-3-32-17-25(18-33-4-2,19-36-21(28)11-7-5-9-13-34-23(30)15-26)20-37-22(29)12-8-6-10-14-35-24(31)16-27/h26-27H,3-20H2,1-2H3
InChIKeyBOFJSMWMYMPKFW-UHFFFAOYSA-N
XLogP1.32
TPSA164.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.62
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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

[6-[3-[6-(6-hydroxyhexanoyloxy)hexanoyloxy]-2,2-bis[6-(6-hydroxyhexanoyloxy)hexanoyloxymethyl]propoxy]-6-oxohexyl] 6-hydroxyhexanoate
CID 139240612
2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate
CID 126605357
2,2-bis(6-butanoyloxyhexanoyloxymethyl)butyl 6-butanoyloxyhexanoate
CID 130418328
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
2,2-bis(nonoxymethyl)butyl decanoate
CID 86708419
4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate
CID 88853370
octyl 18-ethoxyoctadecanoate
CID 88843598
octyl 5-ethoxypentanoate
CID 134561600
octyl 6-ethoxyhexanoate
CID 134561594

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(ethoxymethyl)-3-[6-(2-hydroxyacetyl)oxyhexanoyloxy]propyl] 6-(2-hydroxyacetyl)oxyhexanoate?
The IUPAC name of [2,2-bis(ethoxymethyl)-3-[6-(2-hydroxyacetyl)oxyhexanoyloxy]propyl] 6-(2-hydroxyacetyl)oxyhexanoate (CID 87846797) is [2,2-bis(ethoxymethyl)-3-[6-(2-hydroxyacetyl)oxyhexanoyloxy]propyl] 6-(2-hydroxyacetyl)oxyhexanoate.
What is the SMILES notation for [2,2-bis(ethoxymethyl)-3-[6-(2-hydroxyacetyl)oxyhexanoyloxy]propyl] 6-(2-hydroxyacetyl)oxyhexanoate?
The canonical SMILES for [2,2-bis(ethoxymethyl)-3-[6-(2-hydroxyacetyl)oxyhexanoyloxy]propyl] 6-(2-hydroxyacetyl)oxyhexanoate is CCOCC(COCC)(COC(=O)CCCCCOC(=O)CO)COC(=O)CCCCCOC(=O)CO.
What is the InChIKey of [2,2-bis(ethoxymethyl)-3-[6-(2-hydroxyacetyl)oxyhexanoyloxy]propyl] 6-(2-hydroxyacetyl)oxyhexanoate?
The InChIKey is BOFJSMWMYMPKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O12/c1-3-32-17-25(18-33-4-2,19-36-21(28)11-7-5-9-13-34-23(30)15-26)20-37-22(29)12-8-6-10-14-35-24(31)16-27/h26-27H,3-20H2,1-2H3.
What are the key properties of [2,2-bis(ethoxymethyl)-3-[6-(2-hydroxyacetyl)oxyhexanoyloxy]propyl] 6-(2-hydroxyacetyl)oxyhexanoate?
[2,2-bis(ethoxymethyl)-3-[6-(2-hydroxyacetyl)oxyhexanoyloxy]propyl] 6-(2-hydroxyacetyl)oxyhexanoate has a molecular weight of 536.62 g/mol, XLogP of 1.32, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(ethoxymethyl)-3-[6-(2-hydroxyacetyl)oxyhexanoyloxy]propyl] 6-(2-hydroxyacetyl)oxyhexanoate is sourced from PubChem (CID 87846797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).