carbon dioxide;2,2-di(undecyl)propanedioic acid;docosane-1,11,11-tricarboxylic acid;tricosanoic acid

C74H140O14 — CID 167695436

IUPACcarbon dioxide;2,2-di(undecyl)propanedioic acid;docosane-1,11,11-tricarboxylic acid;tricosanoic acid
SMILESCCCCCCCCCCCC(CCCCCCCCCCC(=O)O)(C(=O)O)C(=O)O.CCCCCCCCCCCC(CCCCCCCCCCC)(C(=O)O)C(=O)O.CCCCCCCCCCCCCCCCCCCCCCC(=O)O.O=C=O
InChIInChI=1S/C25H46O6.C25H48O4.C23H46O2.CO2/c1-2-3-4-5-6-8-11-14-17-20-25(23(28)29,24(30)31)21-18-15-12-9-7-10-13-16-19-22(26)27;1-3-5-7-9-11-13-15-17-19-21-25(23(26)27,24(28)29)22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25;2-1-3/h2-21H2,1H3,(H,26,27)(H,28,29)(H,30,31);3-22H2,1-2H3,(H,26,27)(H,28,29);2-22H2,1H3,(H,24,25);
InChIKeyXOVHANNYHWTJFT-UHFFFAOYSA-N
MW1253.92 g/mol
LogP22.73
Rot. Bonds66

About carbon dioxide;2,2-di(undecyl)propanedioic acid;docosane-1,11,11-tricarboxylic acid;tricosanoic acid

carbon dioxide;2,2-di(undecyl)propanedioic acid;docosane-1,11,11-tricarboxylic acid;tricosanoic acid (PubChem CID 167695436) has the molecular formula C74H140O14 and a molecular weight of 1253.92 g/mol. Its IUPAC name is carbon dioxide;2,2-di(undecyl)propanedioic acid;docosane-1,11,11-tricarboxylic acid;tricosanoic acid.

Molecular Properties

Compound Namecarbon dioxide;2,2-di(undecyl)propanedioic acid;docosane-1,11,11-tricarboxylic acid;tricosanoic acid
PubChem CID167695436
Molecular FormulaC74H140O14
Molecular Weight1253.92 g/mol
Exact Mass1253.02
IUPAC Namecarbon dioxide;2,2-di(undecyl)propanedioic acid;docosane-1,11,11-tricarboxylic acid;tricosanoic acid
SMILESCCCCCCCCCCCC(CCCCCCCCCCC(=O)O)(C(=O)O)C(=O)O.CCCCCCCCCCCC(CCCCCCCCCCC)(C(=O)O)C(=O)O.CCCCCCCCCCCCCCCCCCCCCCC(=O)O.O=C=O
InChIInChI=1S/C25H46O6.C25H48O4.C23H46O2.CO2/c1-2-3-4-5-6-8-11-14-17-20-25(23(28)29,24(30)31)21-18-15-12-9-7-10-13-16-19-22(26)27;1-3-5-7-9-11-13-15-17-19-21-25(23(26)27,24(28)29)22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25;2-1-3/h2-21H2,1H3,(H,26,27)(H,28,29)(H,30,31);3-22H2,1-2H3,(H,26,27)(H,28,29);2-22H2,1H3,(H,24,25);
InChIKeyXOVHANNYHWTJFT-UHFFFAOYSA-N
XLogP22.73
TPSA257.94 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds66
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.92
LogP ≤ 522.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tridecane-1,3,3-tricarboxylic acid
CID 154094669
nonadecane-1,3,3-tricarboxylic acid
CID 19100519
carbon dioxide;tricosanoic acid
CID 162218172
calcium;2-dodecyl-2-heptylpropanedioic acid;hydride
CID 174968518
barium(2+);2-dodecyl-2-hexylpropanedioic acid;hydride
CID 174968898
magnesium;2-decyl-2-dodecylpropanedioic acid;hydride
CID 174968666
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
2,2-dioctylnonanedioic acid
CID 19037211
2,2-didecylheptanedioic acid
CID 123371306
2,2-di(docosyl)nonanedioic acid
CID 88541334
calcium;hydride;nonacosanoic acid
CID 173321722
calcium;hydride;bis(octanoic acid)
CID 174951959

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2,2-di(undecyl)propanedioic acid;docosane-1,11,11-tricarboxylic acid;tricosanoic acid?
The IUPAC name of carbon dioxide;2,2-di(undecyl)propanedioic acid;docosane-1,11,11-tricarboxylic acid;tricosanoic acid (CID 167695436) is carbon dioxide;2,2-di(undecyl)propanedioic acid;docosane-1,11,11-tricarboxylic acid;tricosanoic acid.
What is the SMILES notation for carbon dioxide;2,2-di(undecyl)propanedioic acid;docosane-1,11,11-tricarboxylic acid;tricosanoic acid?
The canonical SMILES for carbon dioxide;2,2-di(undecyl)propanedioic acid;docosane-1,11,11-tricarboxylic acid;tricosanoic acid is CCCCCCCCCCCC(CCCCCCCCCCC(=O)O)(C(=O)O)C(=O)O.CCCCCCCCCCCC(CCCCCCCCCCC)(C(=O)O)C(=O)O.CCCCCCCCCCCCCCCCCCCCCCC(=O)O.O=C=O.
What is the InChIKey of carbon dioxide;2,2-di(undecyl)propanedioic acid;docosane-1,11,11-tricarboxylic acid;tricosanoic acid?
The InChIKey is XOVHANNYHWTJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O6.C25H48O4.C23H46O2.CO2/c1-2-3-4-5-6-8-11-14-17-20-25(23(28)29,24(30)31)21-18-15-12-9-7-10-13-16-19-22(26)27;1-3-5-7-9-11-13-15-17-19-21-25(23(26)27,24(28)29)22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25;2-1-3/h2-21H2,1H3,(H,26,27)(H,28,29)(H,30,31);3-22H2,1-2H3,(H,26,27)(H,28,29);2-22H2,1H3,(H,24,25);.
What are the key properties of carbon dioxide;2,2-di(undecyl)propanedioic acid;docosane-1,11,11-tricarboxylic acid;tricosanoic acid?
carbon dioxide;2,2-di(undecyl)propanedioic acid;docosane-1,11,11-tricarboxylic acid;tricosanoic acid has a molecular weight of 1253.92 g/mol, XLogP of 22.73, 66 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2,2-di(undecyl)propanedioic acid;docosane-1,11,11-tricarboxylic acid;tricosanoic acid is sourced from PubChem (CID 167695436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).