bis[butanoyloxy-[6-(butanoyloxymethyl)oxan-2-yl]methyl] (E)-but-2-enedioate

C34H52O14 — CID 175361713

IUPACbis[butanoyloxy-[6-(butanoyloxymethyl)oxan-2-yl]methyl] (E)-but-2-enedioate
SMILESCCCC(=O)OCC1CCCC(C(OC(=O)/C=C/C(=O)OC(OC(=O)CCC)C2CCCC(COC(=O)CCC)O2)OC(=O)CCC)O1
InChIInChI=1S/C34H52O14/c1-5-11-27(35)41-21-23-15-9-17-25(43-23)33(45-29(37)13-7-3)47-31(39)19-20-32(40)48-34(46-30(38)14-8-4)26-18-10-16-24(44-26)22-42-28(36)12-6-2/h19-20,23-26,33-34H,5-18,21-22H2,1-4H3/b20-19+
InChIKeyWXTBOARHPCUDMY-FMQUCBEESA-N
MW684.78 g/mol
LogP4.53
Rot. Bonds20

About bis[butanoyloxy-[6-(butanoyloxymethyl)oxan-2-yl]methyl] (E)-but-2-enedioate

bis[butanoyloxy-[6-(butanoyloxymethyl)oxan-2-yl]methyl] (E)-but-2-enedioate (PubChem CID 175361713) has the molecular formula C34H52O14 and a molecular weight of 684.78 g/mol. Its IUPAC name is bis[butanoyloxy-[6-(butanoyloxymethyl)oxan-2-yl]methyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[butanoyloxy-[6-(butanoyloxymethyl)oxan-2-yl]methyl] (E)-but-2-enedioate
PubChem CID175361713
Molecular FormulaC34H52O14
Molecular Weight684.78 g/mol
Exact Mass684.34
IUPAC Namebis[butanoyloxy-[6-(butanoyloxymethyl)oxan-2-yl]methyl] (E)-but-2-enedioate
SMILESCCCC(=O)OCC1CCCC(C(OC(=O)/C=C/C(=O)OC(OC(=O)CCC)C2CCCC(COC(=O)CCC)O2)OC(=O)CCC)O1
InChIInChI=1S/C34H52O14/c1-5-11-27(35)41-21-23-15-9-17-25(43-23)33(45-29(37)13-7-3)47-31(39)19-20-32(40)48-34(46-30(38)14-8-4)26-18-10-16-24(44-26)22-42-28(36)12-6-2/h19-20,23-26,33-34H,5-18,21-22H2,1-4H3/b20-19+
InChIKeyWXTBOARHPCUDMY-FMQUCBEESA-N
XLogP4.53
TPSA176.26 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.78
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze bis[butanoyloxy-[6-(butanoyloxymethyl)oxan-2-yl]methyl] (E)-but-2-enedioate with MolForge

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Related Compounds

[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]methyl butanoate
CID 118169205
(5-butanoyloxyoxolan-2-yl)methyl butanoate
CID 144971535
oxetan-2-ylmethyl butanoate
CID 150335397
[(2R)-4-oxooxetan-2-yl]methyl butanoate
CID 131862213
[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate
CID 118183523
methyl 2-[(2S,6S)-6-(hydroxymethyl)oxan-2-yl]propanoate
CID 67669823
(3-ethyloxetan-2-yl)methyl butanoate
CID 141089852
(E)-4-oxo-4-[(2R,3R,4S,5R,6R)-3,4,5-tri(butanoyloxy)-6-(butanoyloxymethyl)oxan-2-yl]oxybut-2-enoic acid
CID 146628735
[(2R,4Z,6R)-6-ethenyl-4-(trimethylsilylmethylidene)oxan-2-yl]methyl butanoate
CID 11415234
actinium;[(2R)-5-hydroxy-1,3-oxathiolan-2-yl]methyl butanoate
CID 59070581
[(2S,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)oxolan-2-yl]methyl butanoate
CID 144971544
1-aminopropyl butanoate
CID 174612990

Frequently Asked Questions

What is the IUPAC name of bis[butanoyloxy-[6-(butanoyloxymethyl)oxan-2-yl]methyl] (E)-but-2-enedioate?
The IUPAC name of bis[butanoyloxy-[6-(butanoyloxymethyl)oxan-2-yl]methyl] (E)-but-2-enedioate (CID 175361713) is bis[butanoyloxy-[6-(butanoyloxymethyl)oxan-2-yl]methyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[butanoyloxy-[6-(butanoyloxymethyl)oxan-2-yl]methyl] (E)-but-2-enedioate?
The canonical SMILES for bis[butanoyloxy-[6-(butanoyloxymethyl)oxan-2-yl]methyl] (E)-but-2-enedioate is CCCC(=O)OCC1CCCC(C(OC(=O)/C=C/C(=O)OC(OC(=O)CCC)C2CCCC(COC(=O)CCC)O2)OC(=O)CCC)O1.
What is the InChIKey of bis[butanoyloxy-[6-(butanoyloxymethyl)oxan-2-yl]methyl] (E)-but-2-enedioate?
The InChIKey is WXTBOARHPCUDMY-FMQUCBEESA-N. The full InChI is InChI=1S/C34H52O14/c1-5-11-27(35)41-21-23-15-9-17-25(43-23)33(45-29(37)13-7-3)47-31(39)19-20-32(40)48-34(46-30(38)14-8-4)26-18-10-16-24(44-26)22-42-28(36)12-6-2/h19-20,23-26,33-34H,5-18,21-22H2,1-4H3/b20-19+.
What are the key properties of bis[butanoyloxy-[6-(butanoyloxymethyl)oxan-2-yl]methyl] (E)-but-2-enedioate?
bis[butanoyloxy-[6-(butanoyloxymethyl)oxan-2-yl]methyl] (E)-but-2-enedioate has a molecular weight of 684.78 g/mol, XLogP of 4.53, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[butanoyloxy-[6-(butanoyloxymethyl)oxan-2-yl]methyl] (E)-but-2-enedioate is sourced from PubChem (CID 175361713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).