1,4,7,10,13,16-hexaoxacyclooctadecane-2,2,3,3-tetracarboxylic acid

C16H24O14 — CID 22460250

IUPAC1,4,7,10,13,16-hexaoxacyclooctadecane-2,2,3,3-tetracarboxylic acid
SMILESO=C(O)C1(C(=O)O)OCCOCCOCCOCCOCCOC1(C(=O)O)C(=O)O
InChIInChI=1S/C16H24O14/c17-11(18)15(12(19)20)16(13(21)22,14(23)24)30-10-8-28-6-4-26-2-1-25-3-5-27-7-9-29-15/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyXBWDPHBNMKHQQH-UHFFFAOYSA-N
MW440.35 g/mol
LogP-2.08
Rot. Bonds4

About 1,4,7,10,13,16-hexaoxacyclooctadecane-2,2,3,3-tetracarboxylic acid

1,4,7,10,13,16-hexaoxacyclooctadecane-2,2,3,3-tetracarboxylic acid (PubChem CID 22460250) has the molecular formula C16H24O14 and a molecular weight of 440.35 g/mol. Its IUPAC name is 1,4,7,10,13,16-hexaoxacyclooctadecane-2,2,3,3-tetracarboxylic acid.

Molecular Properties

Compound Name1,4,7,10,13,16-hexaoxacyclooctadecane-2,2,3,3-tetracarboxylic acid
PubChem CID22460250
Molecular FormulaC16H24O14
Molecular Weight440.35 g/mol
Exact Mass440.12
IUPAC Name1,4,7,10,13,16-hexaoxacyclooctadecane-2,2,3,3-tetracarboxylic acid
SMILESO=C(O)C1(C(=O)O)OCCOCCOCCOCCOCCOC1(C(=O)O)C(=O)O
InChIInChI=1S/C16H24O14/c17-11(18)15(12(19)20)16(13(21)22,14(23)24)30-10-8-28-6-4-26-2-1-25-3-5-27-7-9-29-15/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
InChIKeyXBWDPHBNMKHQQH-UHFFFAOYSA-N
XLogP-2.08
TPSA204.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.35
LogP ≤ 5-2.08
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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Frequently Asked Questions

What is the IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadecane-2,2,3,3-tetracarboxylic acid?
The IUPAC name of 1,4,7,10,13,16-hexaoxacyclooctadecane-2,2,3,3-tetracarboxylic acid (CID 22460250) is 1,4,7,10,13,16-hexaoxacyclooctadecane-2,2,3,3-tetracarboxylic acid.
What is the SMILES notation for 1,4,7,10,13,16-hexaoxacyclooctadecane-2,2,3,3-tetracarboxylic acid?
The canonical SMILES for 1,4,7,10,13,16-hexaoxacyclooctadecane-2,2,3,3-tetracarboxylic acid is O=C(O)C1(C(=O)O)OCCOCCOCCOCCOCCOC1(C(=O)O)C(=O)O.
What is the InChIKey of 1,4,7,10,13,16-hexaoxacyclooctadecane-2,2,3,3-tetracarboxylic acid?
The InChIKey is XBWDPHBNMKHQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O14/c17-11(18)15(12(19)20)16(13(21)22,14(23)24)30-10-8-28-6-4-26-2-1-25-3-5-27-7-9-29-15/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 1,4,7,10,13,16-hexaoxacyclooctadecane-2,2,3,3-tetracarboxylic acid?
1,4,7,10,13,16-hexaoxacyclooctadecane-2,2,3,3-tetracarboxylic acid has a molecular weight of 440.35 g/mol, XLogP of -2.08, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10,13,16-hexaoxacyclooctadecane-2,2,3,3-tetracarboxylic acid is sourced from PubChem (CID 22460250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).