6-[2-[[2,2-bis[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]methyl]-2-[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]-5-methyl-6-oxohex-4-enoic acid

C38H54O19 — CID 139813753

IUPAC6-[2-[[2,2-bis[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]methyl]-2-[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]-5-methyl-6-oxohex-4-enoic acid
SMILESCC(=CCCC(=O)O)C(=O)OCC(CO)(COCC(CO)(COC(=O)C(C)=CCCC(=O)O)COC(=O)C(C)=CCCC(=O)O)COC(=O)C(C)=CCCC(=O)O
InChIInChI=1S/C38H54O19/c1-25(9-5-13-29(41)42)33(49)54-21-37(17-39,22-55-34(50)26(2)10-6-14-30(43)44)19-53-20-38(18-40,23-56-35(51)27(3)11-7-15-31(45)46)24-57-36(52)28(4)12-8-16-32(47)48/h9-12,39-40H,5-8,13-24H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyCTGGQTZEHRVIPB-UHFFFAOYSA-N
MW814.83 g/mol
LogP2.38
Rot. Bonds30

About 6-[2-[[2,2-bis[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]methyl]-2-[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]-5-methyl-6-oxohex-4-enoic acid

6-[2-[[2,2-bis[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]methyl]-2-[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]-5-methyl-6-oxohex-4-enoic acid (PubChem CID 139813753) has the molecular formula C38H54O19 and a molecular weight of 814.83 g/mol. Its IUPAC name is 6-[2-[[2,2-bis[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]methyl]-2-[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]-5-methyl-6-oxohex-4-enoic acid.

Molecular Properties

Compound Name6-[2-[[2,2-bis[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]methyl]-2-[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]-5-methyl-6-oxohex-4-enoic acid
PubChem CID139813753
Molecular FormulaC38H54O19
Molecular Weight814.83 g/mol
Exact Mass814.33
IUPAC Name6-[2-[[2,2-bis[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]methyl]-2-[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]-5-methyl-6-oxohex-4-enoic acid
SMILESCC(=CCCC(=O)O)C(=O)OCC(CO)(COCC(CO)(COC(=O)C(C)=CCCC(=O)O)COC(=O)C(C)=CCCC(=O)O)COC(=O)C(C)=CCCC(=O)O
InChIInChI=1S/C38H54O19/c1-25(9-5-13-29(41)42)33(49)54-21-37(17-39,22-55-34(50)26(2)10-6-14-30(43)44)19-53-20-38(18-40,23-56-35(51)27(3)11-7-15-31(45)46)24-57-36(52)28(4)12-8-16-32(47)48/h9-12,39-40H,5-8,13-24H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKeyCTGGQTZEHRVIPB-UHFFFAOYSA-N
XLogP2.38
TPSA304.09 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds30
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.83
LogP ≤ 52.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[2-[[2,2-bis[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]methyl]-2-[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]-5-methyl-6-oxohex-4-enoic acid with MolForge

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Related Compounds

9-[3-(8-carboxy-2-methyloct-2-enoyl)oxy-2,2-bis[(8-carboxy-2-methyloct-2-enoyl)oxymethyl]propoxy]-8-methyl-9-oxonon-7-enoic acid
CID 139813750
(E)-6-ethoxy-5-methyl-6-oxohex-4-enoic acid
CID 10679113
6-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2,5-dimethyl-6-oxohexa-2,4-dienoic acid
CID 90920700
[2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate
CID 53423506
acetic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 159579214
carbamic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 174825225
hydroxymethyl 3-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]-2-methylprop-2-enoate
CID 91401139
docosanoic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 87517371
[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propyl] prop-2-enoate;[2-[[2,2-bis(hydroxymethyl)-3-prop-2-enoyloxypropoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] prop-2-enoate;[2-(hydroxymethyl)-2-[[2-(hydroxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]methyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 159277614
[2-(hydroxymethyl)-2-propylhexyl] 2-methylbut-2-enoate
CID 57088246
2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-[[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;dodecakis(2-methylprop-2-enoic acid)
CID 173429261
6-(1-adamantyloxy)-5-methyl-6-oxohex-4-enoic acid
CID 141494161

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[2,2-bis[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]methyl]-2-[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]-5-methyl-6-oxohex-4-enoic acid?
The IUPAC name of 6-[2-[[2,2-bis[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]methyl]-2-[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]-5-methyl-6-oxohex-4-enoic acid (CID 139813753) is 6-[2-[[2,2-bis[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]methyl]-2-[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]-5-methyl-6-oxohex-4-enoic acid.
What is the SMILES notation for 6-[2-[[2,2-bis[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]methyl]-2-[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]-5-methyl-6-oxohex-4-enoic acid?
The canonical SMILES for 6-[2-[[2,2-bis[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]methyl]-2-[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]-5-methyl-6-oxohex-4-enoic acid is CC(=CCCC(=O)O)C(=O)OCC(CO)(COCC(CO)(COC(=O)C(C)=CCCC(=O)O)COC(=O)C(C)=CCCC(=O)O)COC(=O)C(C)=CCCC(=O)O.
What is the InChIKey of 6-[2-[[2,2-bis[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]methyl]-2-[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]-5-methyl-6-oxohex-4-enoic acid?
The InChIKey is CTGGQTZEHRVIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O19/c1-25(9-5-13-29(41)42)33(49)54-21-37(17-39,22-55-34(50)26(2)10-6-14-30(43)44)19-53-20-38(18-40,23-56-35(51)27(3)11-7-15-31(45)46)24-57-36(52)28(4)12-8-16-32(47)48/h9-12,39-40H,5-8,13-24H2,1-4H3,(H,41,42)(H,43,44)(H,45,46)(H,47,48).
What are the key properties of 6-[2-[[2,2-bis[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]methyl]-2-[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]-5-methyl-6-oxohex-4-enoic acid?
6-[2-[[2,2-bis[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]methyl]-2-[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]-5-methyl-6-oxohex-4-enoic acid has a molecular weight of 814.83 g/mol, XLogP of 2.38, 30 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[2,2-bis[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]methyl]-2-[(5-carboxy-2-methylpent-2-enoyl)oxymethyl]-3-hydroxypropoxy]-5-methyl-6-oxohex-4-enoic acid is sourced from PubChem (CID 139813753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).