1,5-bis(ethoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid

C14H16O8 — CID 70613829

IUPAC1,5-bis(ethoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCOC(=O)C1=CC(C(=O)O)(C(=O)OCC)CC(C(=O)O)=C1
InChIInChI=1S/C14H16O8/c1-3-21-11(17)9-5-8(10(15)16)6-14(7-9,12(18)19)13(20)22-4-2/h5,7H,3-4,6H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyJYMGIGAUPNUOMN-UHFFFAOYSA-N
MW312.27 g/mol
LogP0.52
Rot. Bonds6

About 1,5-bis(ethoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid

1,5-bis(ethoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 70613829) has the molecular formula C14H16O8 and a molecular weight of 312.27 g/mol. Its IUPAC name is 1,5-bis(ethoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1,5-bis(ethoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID70613829
Molecular FormulaC14H16O8
Molecular Weight312.27 g/mol
Exact Mass312.08
IUPAC Name1,5-bis(ethoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCOC(=O)C1=CC(C(=O)O)(C(=O)OCC)CC(C(=O)O)=C1
InChIInChI=1S/C14H16O8/c1-3-21-11(17)9-5-8(10(15)16)6-14(7-9,12(18)19)13(20)22-4-2/h5,7H,3-4,6H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyJYMGIGAUPNUOMN-UHFFFAOYSA-N
XLogP0.52
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 50.52
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 1,5-bis(ethoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1,5-bis(ethoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 70613829) is 1,5-bis(ethoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1,5-bis(ethoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1,5-bis(ethoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid is CCOC(=O)C1=CC(C(=O)O)(C(=O)OCC)CC(C(=O)O)=C1.
What is the InChIKey of 1,5-bis(ethoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is JYMGIGAUPNUOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O8/c1-3-21-11(17)9-5-8(10(15)16)6-14(7-9,12(18)19)13(20)22-4-2/h5,7H,3-4,6H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 1,5-bis(ethoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
1,5-bis(ethoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 312.27 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(ethoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 70613829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).