[2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate

C28H46O13 — CID 90212421

IUPAC[2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate
SMILESCCCC(=O)OCC(COC=O)(COC=O)COCC(COC(=O)CCC)(COC(=O)CCC)COC(=O)CCC
InChIInChI=1S/C28H46O13/c1-5-9-23(31)38-17-27(15-36-21-29,16-37-22-30)13-35-14-28(18-39-24(32)10-6-2,19-40-25(33)11-7-3)20-41-26(34)12-8-4/h21-22H,5-20H2,1-4H3
InChIKeyGNGIJIZUQPWRMO-UHFFFAOYSA-N
MW590.66 g/mol
LogP2.69
Rot. Bonds26

About [2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate

[2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate (PubChem CID 90212421) has the molecular formula C28H46O13 and a molecular weight of 590.66 g/mol. Its IUPAC name is [2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate.

Molecular Properties

Compound Name[2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate
PubChem CID90212421
Molecular FormulaC28H46O13
Molecular Weight590.66 g/mol
Exact Mass590.29
IUPAC Name[2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate
SMILESCCCC(=O)OCC(COC=O)(COC=O)COCC(COC(=O)CCC)(COC(=O)CCC)COC(=O)CCC
InChIInChI=1S/C28H46O13/c1-5-9-23(31)38-17-27(15-36-21-29,16-37-22-30)13-35-14-28(18-39-24(32)10-6-2,19-40-25(33)11-7-3)20-41-26(34)12-8-4/h21-22H,5-20H2,1-4H3
InChIKeyGNGIJIZUQPWRMO-UHFFFAOYSA-N
XLogP2.69
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.66
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[2-(formyloxymethyl)-3-prop-2-enoyloxy-2-[[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propoxy]methyl]propyl] prop-2-enoate
CID 89368794
[2,2-bis(bromomethyl)-3-butanoyloxypropyl] butanoate
CID 54115753
[2,2-bis(butanoyloxymethyl)-3-[2-(methylamino)acetyl]oxypropyl] butanoate
CID 135233988
[2-(formyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] docos-13-enoate
CID 123399232
[2-[[2,2-bis(dodecanoyloxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-dodecanoyloxy-2-(dodecanoyloxymethyl)propyl] dodecanoate
CID 175768441
[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
[3-(4-sulfanylpentanoyloxy)-2-[[3-(4-sulfanylpentanoyloxy)-2,2-bis(4-sulfanylpentanoyloxymethyl)propoxy]methyl]-2-(4-sulfanylpentanoyloxymethyl)propyl] 4-sulfanylpentanoate
CID 87208232
2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate
CID 126605357
bis(2-sulfanylethyl) butanedioate;methane;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] butanoate
CID 160575600

Frequently Asked Questions

What is the IUPAC name of [2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate?
The IUPAC name of [2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate (CID 90212421) is [2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate.
What is the SMILES notation for [2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate?
The canonical SMILES for [2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate is CCCC(=O)OCC(COC=O)(COC=O)COCC(COC(=O)CCC)(COC(=O)CCC)COC(=O)CCC.
What is the InChIKey of [2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate?
The InChIKey is GNGIJIZUQPWRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O13/c1-5-9-23(31)38-17-27(15-36-21-29,16-37-22-30)13-35-14-28(18-39-24(32)10-6-2,19-40-25(33)11-7-3)20-41-26(34)12-8-4/h21-22H,5-20H2,1-4H3.
What are the key properties of [2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate?
[2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate has a molecular weight of 590.66 g/mol, XLogP of 2.69, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-butanoyloxy-2,2-bis(butanoyloxymethyl)propoxy]methyl]-3-formyloxy-2-(formyloxymethyl)propyl] butanoate is sourced from PubChem (CID 90212421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).