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

C16H20O8 — CID 70614030

IUPAC1,5-bis(propoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCOC(=O)C1=CC(C(=O)O)(C(=O)OCCC)CC(C(=O)O)=C1
InChIInChI=1S/C16H20O8/c1-3-5-23-13(19)11-7-10(12(17)18)8-16(9-11,14(20)21)15(22)24-6-4-2/h7,9H,3-6,8H2,1-2H3,(H,17,18)(H,20,21)
InChIKeyQRZKATDXOZLFDL-UHFFFAOYSA-N
MW340.33 g/mol
LogP1.30
Rot. Bonds8

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

1,5-bis(propoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 70614030) has the molecular formula C16H20O8 and a molecular weight of 340.33 g/mol. Its IUPAC name is 1,5-bis(propoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1,5-bis(propoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID70614030
Molecular FormulaC16H20O8
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Name1,5-bis(propoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCCOC(=O)C1=CC(C(=O)O)(C(=O)OCCC)CC(C(=O)O)=C1
InChIInChI=1S/C16H20O8/c1-3-5-23-13(19)11-7-10(12(17)18)8-16(9-11,14(20)21)15(22)24-6-4-2/h7,9H,3-6,8H2,1-2H3,(H,17,18)(H,20,21)
InChIKeyQRZKATDXOZLFDL-UHFFFAOYSA-N
XLogP1.30
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 51.30
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(propoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1,5-bis(propoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 70614030) is 1,5-bis(propoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1,5-bis(propoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1,5-bis(propoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid is CCCOC(=O)C1=CC(C(=O)O)(C(=O)OCCC)CC(C(=O)O)=C1.
What is the InChIKey of 1,5-bis(propoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is QRZKATDXOZLFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O8/c1-3-5-23-13(19)11-7-10(12(17)18)8-16(9-11,14(20)21)15(22)24-6-4-2/h7,9H,3-6,8H2,1-2H3,(H,17,18)(H,20,21).
What are the key properties of 1,5-bis(propoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
1,5-bis(propoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 340.33 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(propoxycarbonyl)cyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 70614030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).