cyclooctadecane-1,7,13-tricarboxylic acid

C21H36O6 — CID 10715056

IUPACcyclooctadecane-1,7,13-tricarboxylic acid
SMILESO=C(O)C1CCCCCC(C(=O)O)CCCCCC(C(=O)O)CCCCC1
InChIInChI=1S/C21H36O6/c22-19(23)16-10-4-1-5-11-17(20(24)25)13-7-3-9-15-18(21(26)27)14-8-2-6-12-16/h16-18H,1-15H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyKXOMXDWLYCXRFQ-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.95
Rot. Bonds3

About cyclooctadecane-1,7,13-tricarboxylic acid

cyclooctadecane-1,7,13-tricarboxylic acid (PubChem CID 10715056) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is cyclooctadecane-1,7,13-tricarboxylic acid.

Molecular Properties

Compound Namecyclooctadecane-1,7,13-tricarboxylic acid
PubChem CID10715056
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Namecyclooctadecane-1,7,13-tricarboxylic acid
SMILESO=C(O)C1CCCCCC(C(=O)O)CCCCCC(C(=O)O)CCCCC1
InChIInChI=1S/C21H36O6/c22-19(23)16-10-4-1-5-11-17(20(24)25)13-7-3-9-15-18(21(26)27)14-8-2-6-12-16/h16-18H,1-15H2,(H,22,23)(H,24,25)(H,26,27)
InChIKeyKXOMXDWLYCXRFQ-UHFFFAOYSA-N
XLogP4.95
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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cyclohexanecarboxylic acid;trihydrochloride
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CID 53471629
CID 53471629
cyclopentanecarboxylic acid
CID 18840
lithium;cyclooctanecarboxylic acid;hydride
CID 173424430
cyclopentanecarboxylic acid;indigane
CID 173230713
chloromethane;cyclohexanecarboxylic acid
CID 160928112
cyclohexanecarboxylic acid;diiminoazanium
CID 174800103
cyclobutanecarboxylic acid;hydrofluoride
CID 161438543

Frequently Asked Questions

What is the IUPAC name of cyclooctadecane-1,7,13-tricarboxylic acid?
The IUPAC name of cyclooctadecane-1,7,13-tricarboxylic acid (CID 10715056) is cyclooctadecane-1,7,13-tricarboxylic acid.
What is the SMILES notation for cyclooctadecane-1,7,13-tricarboxylic acid?
The canonical SMILES for cyclooctadecane-1,7,13-tricarboxylic acid is O=C(O)C1CCCCCC(C(=O)O)CCCCCC(C(=O)O)CCCCC1.
What is the InChIKey of cyclooctadecane-1,7,13-tricarboxylic acid?
The InChIKey is KXOMXDWLYCXRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c22-19(23)16-10-4-1-5-11-17(20(24)25)13-7-3-9-15-18(21(26)27)14-8-2-6-12-16/h16-18H,1-15H2,(H,22,23)(H,24,25)(H,26,27).
What are the key properties of cyclooctadecane-1,7,13-tricarboxylic acid?
cyclooctadecane-1,7,13-tricarboxylic acid has a molecular weight of 384.51 g/mol, XLogP of 4.95, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctadecane-1,7,13-tricarboxylic acid is sourced from PubChem (CID 10715056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).