cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid

C39H66O12 — CID 132573281

IUPACcyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCCCCCCCCCC(C(=O)O)(C(=O)O)CCCCCCCCCCC(C(=O)O)(C(=O)O)CCCCCCCCCC1
InChIInChI=1S/C39H66O12/c40-31(41)37(32(42)43)25-19-13-7-1-2-8-14-20-26-38(33(44)45,34(46)47)28-22-16-10-5-6-12-18-24-30-39(35(48)49,36(50)51)29-23-17-11-4-3-9-15-21-27-37/h1-30H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)
InChIKeyKKOYNHTXFXGMSE-UHFFFAOYSA-N
MW726.94 g/mol
LogP9.17
Rot. Bonds6

About cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid

cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid (PubChem CID 132573281) has the molecular formula C39H66O12 and a molecular weight of 726.94 g/mol. Its IUPAC name is cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid.

Molecular Properties

Compound Namecyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid
PubChem CID132573281
Molecular FormulaC39H66O12
Molecular Weight726.94 g/mol
Exact Mass726.46
IUPAC Namecyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCCCCCCCCCC(C(=O)O)(C(=O)O)CCCCCCCCCCC(C(=O)O)(C(=O)O)CCCCCCCCCC1
InChIInChI=1S/C39H66O12/c40-31(41)37(32(42)43)25-19-13-7-1-2-8-14-20-26-38(33(44)45,34(46)47)28-22-16-10-5-6-12-18-24-30-39(35(48)49,36(50)51)29-23-17-11-4-3-9-15-21-27-37/h1-30H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51)
InChIKeyKKOYNHTXFXGMSE-UHFFFAOYSA-N
XLogP9.17
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.94
LogP ≤ 59.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 18521139
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CID 69418768
cyclohexane-1,1-dicarboxylic acid;hexanedioic acid
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cyclohexane-1,1-dicarbaldehyde;cyclohexane-1,1-dicarboxylic acid
CID 175916236
azane;cyclobutane-1,1-dicarboxylic acid;methane;platinum
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1-prop-1-en-2-ylcyclohexane-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid?
The IUPAC name of cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid (CID 132573281) is cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid.
What is the SMILES notation for cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid?
The canonical SMILES for cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid is O=C(O)C1(C(=O)O)CCCCCCCCCCC(C(=O)O)(C(=O)O)CCCCCCCCCCC(C(=O)O)(C(=O)O)CCCCCCCCCC1.
What is the InChIKey of cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid?
The InChIKey is KKOYNHTXFXGMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66O12/c40-31(41)37(32(42)43)25-19-13-7-1-2-8-14-20-26-38(33(44)45,34(46)47)28-22-16-10-5-6-12-18-24-30-39(35(48)49,36(50)51)29-23-17-11-4-3-9-15-21-27-37/h1-30H2,(H,40,41)(H,42,43)(H,44,45)(H,46,47)(H,48,49)(H,50,51).
What are the key properties of cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid?
cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid has a molecular weight of 726.94 g/mol, XLogP of 9.17, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid is sourced from PubChem (CID 132573281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).