1,4,7,10-tetraoxacyclopentadecane-13,13-dicarboxylic acid

C13H22O8 — CID 19822377

IUPAC1,4,7,10-tetraoxacyclopentadecane-13,13-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCOCCOCCOCCOCC1
InChIInChI=1S/C13H22O8/c14-11(15)13(12(16)17)1-3-18-5-7-20-9-10-21-8-6-19-4-2-13/h1-10H2,(H,14,15)(H,16,17)
InChIKeyFDEQWMKINDACFB-UHFFFAOYSA-N
MW306.31 g/mol
LogP0.00
Rot. Bonds2

About 1,4,7,10-tetraoxacyclopentadecane-13,13-dicarboxylic acid

1,4,7,10-tetraoxacyclopentadecane-13,13-dicarboxylic acid (PubChem CID 19822377) has the molecular formula C13H22O8 and a molecular weight of 306.31 g/mol. Its IUPAC name is 1,4,7,10-tetraoxacyclopentadecane-13,13-dicarboxylic acid.

Molecular Properties

Compound Name1,4,7,10-tetraoxacyclopentadecane-13,13-dicarboxylic acid
PubChem CID19822377
Molecular FormulaC13H22O8
Molecular Weight306.31 g/mol
Exact Mass306.13
IUPAC Name1,4,7,10-tetraoxacyclopentadecane-13,13-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCOCCOCCOCCOCC1
InChIInChI=1S/C13H22O8/c14-11(15)13(12(16)17)1-3-18-5-7-20-9-10-21-8-6-19-4-2-13/h1-10H2,(H,14,15)(H,16,17)
InChIKeyFDEQWMKINDACFB-UHFFFAOYSA-N
XLogP0.00
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-tetraoxacyclopentadecane-13,13-dicarboxylic acid?
The IUPAC name of 1,4,7,10-tetraoxacyclopentadecane-13,13-dicarboxylic acid (CID 19822377) is 1,4,7,10-tetraoxacyclopentadecane-13,13-dicarboxylic acid.
What is the SMILES notation for 1,4,7,10-tetraoxacyclopentadecane-13,13-dicarboxylic acid?
The canonical SMILES for 1,4,7,10-tetraoxacyclopentadecane-13,13-dicarboxylic acid is O=C(O)C1(C(=O)O)CCOCCOCCOCCOCC1.
What is the InChIKey of 1,4,7,10-tetraoxacyclopentadecane-13,13-dicarboxylic acid?
The InChIKey is FDEQWMKINDACFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O8/c14-11(15)13(12(16)17)1-3-18-5-7-20-9-10-21-8-6-19-4-2-13/h1-10H2,(H,14,15)(H,16,17).
What are the key properties of 1,4,7,10-tetraoxacyclopentadecane-13,13-dicarboxylic acid?
1,4,7,10-tetraoxacyclopentadecane-13,13-dicarboxylic acid has a molecular weight of 306.31 g/mol, XLogP of 0.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,7,10-tetraoxacyclopentadecane-13,13-dicarboxylic acid is sourced from PubChem (CID 19822377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).