1,8-dioxacyclotetradeca-2,4,6,9,11,13-hexaene-3,12-dicarboxylic acid

C14H12O6 — CID 175994525

IUPAC1,8-dioxacyclotetradeca-2,4,6,9,11,13-hexaene-3,12-dicarboxylic acid
SMILESO=C(O)C1=CC=COC=CC=CC(C(=O)O)=COC=C1
InChIInChI=1S/C14H12O6/c15-13(16)11-5-3-8-19-7-2-1-4-12(14(17)18)10-20-9-6-11/h1-10H,(H,15,16)(H,17,18)
InChIKeyOBFZITPBYVLNER-UHFFFAOYSA-N
MW276.24 g/mol
LogP2.11
Rot. Bonds2

About 1,8-dioxacyclotetradeca-2,4,6,9,11,13-hexaene-3,12-dicarboxylic acid

1,8-dioxacyclotetradeca-2,4,6,9,11,13-hexaene-3,12-dicarboxylic acid (PubChem CID 175994525) has the molecular formula C14H12O6 and a molecular weight of 276.24 g/mol. Its IUPAC name is 1,8-dioxacyclotetradeca-2,4,6,9,11,13-hexaene-3,12-dicarboxylic acid.

Molecular Properties

Compound Name1,8-dioxacyclotetradeca-2,4,6,9,11,13-hexaene-3,12-dicarboxylic acid
PubChem CID175994525
Molecular FormulaC14H12O6
Molecular Weight276.24 g/mol
Exact Mass276.06
IUPAC Name1,8-dioxacyclotetradeca-2,4,6,9,11,13-hexaene-3,12-dicarboxylic acid
SMILESO=C(O)C1=CC=COC=CC=CC(C(=O)O)=COC=C1
InChIInChI=1S/C14H12O6/c15-13(16)11-5-3-8-19-7-2-1-4-12(14(17)18)10-20-9-6-11/h1-10H,(H,15,16)(H,17,18)
InChIKeyOBFZITPBYVLNER-UHFFFAOYSA-N
XLogP2.11
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.24
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,8-dioxacyclotetradeca-2,4,6,9,11,13-hexaene-3,12-dicarboxylic acid?
The IUPAC name of 1,8-dioxacyclotetradeca-2,4,6,9,11,13-hexaene-3,12-dicarboxylic acid (CID 175994525) is 1,8-dioxacyclotetradeca-2,4,6,9,11,13-hexaene-3,12-dicarboxylic acid.
What is the SMILES notation for 1,8-dioxacyclotetradeca-2,4,6,9,11,13-hexaene-3,12-dicarboxylic acid?
The canonical SMILES for 1,8-dioxacyclotetradeca-2,4,6,9,11,13-hexaene-3,12-dicarboxylic acid is O=C(O)C1=CC=COC=CC=CC(C(=O)O)=COC=C1.
What is the InChIKey of 1,8-dioxacyclotetradeca-2,4,6,9,11,13-hexaene-3,12-dicarboxylic acid?
The InChIKey is OBFZITPBYVLNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O6/c15-13(16)11-5-3-8-19-7-2-1-4-12(14(17)18)10-20-9-6-11/h1-10H,(H,15,16)(H,17,18).
What are the key properties of 1,8-dioxacyclotetradeca-2,4,6,9,11,13-hexaene-3,12-dicarboxylic acid?
1,8-dioxacyclotetradeca-2,4,6,9,11,13-hexaene-3,12-dicarboxylic acid has a molecular weight of 276.24 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dioxacyclotetradeca-2,4,6,9,11,13-hexaene-3,12-dicarboxylic acid is sourced from PubChem (CID 175994525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).