1,4,7,10,16,19-hexaoxacyclotetracosane-12,13,13,22-tetracarboxylic acid

C22H36O14 — CID 19822393

IUPAC1,4,7,10,16,19-hexaoxacyclotetracosane-12,13,13,22-tetracarboxylic acid
SMILESO=C(O)C1CCOCCOCCOCCOCC(C(=O)O)C(C(=O)O)(C(=O)O)CCOCCOCC1
InChIInChI=1S/C22H36O14/c23-18(24)16-1-4-31-7-9-33-6-3-22(20(27)28,21(29)30)17(19(25)26)15-36-14-13-35-12-11-34-10-8-32-5-2-16/h16-17H,1-15H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeySKGCIEILLDCNON-UHFFFAOYSA-N
MW524.52 g/mol
LogP-0.17
Rot. Bonds4

About 1,4,7,10,16,19-hexaoxacyclotetracosane-12,13,13,22-tetracarboxylic acid

1,4,7,10,16,19-hexaoxacyclotetracosane-12,13,13,22-tetracarboxylic acid (PubChem CID 19822393) has the molecular formula C22H36O14 and a molecular weight of 524.52 g/mol. Its IUPAC name is 1,4,7,10,16,19-hexaoxacyclotetracosane-12,13,13,22-tetracarboxylic acid.

Molecular Properties

Compound Name1,4,7,10,16,19-hexaoxacyclotetracosane-12,13,13,22-tetracarboxylic acid
PubChem CID19822393
Molecular FormulaC22H36O14
Molecular Weight524.52 g/mol
Exact Mass524.21
IUPAC Name1,4,7,10,16,19-hexaoxacyclotetracosane-12,13,13,22-tetracarboxylic acid
SMILESO=C(O)C1CCOCCOCCOCCOCC(C(=O)O)C(C(=O)O)(C(=O)O)CCOCCOCC1
InChIInChI=1S/C22H36O14/c23-18(24)16-1-4-31-7-9-33-6-3-22(20(27)28,21(29)30)17(19(25)26)15-36-14-13-35-12-11-34-10-8-32-5-2-16/h16-17H,1-15H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeySKGCIEILLDCNON-UHFFFAOYSA-N
XLogP-0.17
TPSA204.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.52
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(4R)-oxepane-4-carboxylic acid
CID 72698896
4,4-dimethyloxane-3-carboxylic acid
CID 83669967
cis-(2S,4S)-cyclohexane-1,1,2,4-tetracarboxylic acid
CID 123838414
(3R)-7-oxaspiro[3.5]nonane-3-carboxylic acid
CID 125041561
(3R)-oxane-3-carboxylic acid
CID 42554318
8-oxa-1-azaspiro[4.5]decane-4-carboxylic acid;hydrochloride
CID 138987845
(3R)-oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 159784262
cyclobutanecarboxylic acid;hydrofluoride
CID 161438543
(3S)-oxolane-3-carboxamide
CID 67048684
1-(oxane-4-carbonyl)cyclobutane-1-carboxylic acid
CID 116921887
oxane-4-carboxamide
CID 13197203
1,4,7,10-tetraoxacyclopentadecane-13,13-dicarboxylic acid
CID 19822377

Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,16,19-hexaoxacyclotetracosane-12,13,13,22-tetracarboxylic acid?
The IUPAC name of 1,4,7,10,16,19-hexaoxacyclotetracosane-12,13,13,22-tetracarboxylic acid (CID 19822393) is 1,4,7,10,16,19-hexaoxacyclotetracosane-12,13,13,22-tetracarboxylic acid.
What is the SMILES notation for 1,4,7,10,16,19-hexaoxacyclotetracosane-12,13,13,22-tetracarboxylic acid?
The canonical SMILES for 1,4,7,10,16,19-hexaoxacyclotetracosane-12,13,13,22-tetracarboxylic acid is O=C(O)C1CCOCCOCCOCCOCC(C(=O)O)C(C(=O)O)(C(=O)O)CCOCCOCC1.
What is the InChIKey of 1,4,7,10,16,19-hexaoxacyclotetracosane-12,13,13,22-tetracarboxylic acid?
The InChIKey is SKGCIEILLDCNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O14/c23-18(24)16-1-4-31-7-9-33-6-3-22(20(27)28,21(29)30)17(19(25)26)15-36-14-13-35-12-11-34-10-8-32-5-2-16/h16-17H,1-15H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 1,4,7,10,16,19-hexaoxacyclotetracosane-12,13,13,22-tetracarboxylic acid?
1,4,7,10,16,19-hexaoxacyclotetracosane-12,13,13,22-tetracarboxylic acid has a molecular weight of 524.52 g/mol, XLogP of -0.17, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,16,19-hexaoxacyclotetracosane-12,13,13,22-tetracarboxylic acid is sourced from PubChem (CID 19822393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).