1-prop-2-enoyloxycyclohexa-3,5-diene-1,2-dicarboxylic acid

C11H10O6 — CID 22712886

IUPAC1-prop-2-enoyloxycyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESC=CC(=O)OC1(C(=O)O)C=CC=CC1C(=O)O
InChIInChI=1S/C11H10O6/c1-2-8(12)17-11(10(15)16)6-4-3-5-7(11)9(13)14/h2-7H,1H2,(H,13,14)(H,15,16)
InChIKeyZACYPAQBANPHSS-UHFFFAOYSA-N
MW238.19 g/mol
LogP0.37
Rot. Bonds4

About 1-prop-2-enoyloxycyclohexa-3,5-diene-1,2-dicarboxylic acid

1-prop-2-enoyloxycyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 22712886) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is 1-prop-2-enoyloxycyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-prop-2-enoyloxycyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID22712886
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name1-prop-2-enoyloxycyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESC=CC(=O)OC1(C(=O)O)C=CC=CC1C(=O)O
InChIInChI=1S/C11H10O6/c1-2-8(12)17-11(10(15)16)6-4-3-5-7(11)9(13)14/h2-7H,1H2,(H,13,14)(H,15,16)
InChIKeyZACYPAQBANPHSS-UHFFFAOYSA-N
XLogP0.37
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enoyloxycyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 1-prop-2-enoyloxycyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 22712886) is 1-prop-2-enoyloxycyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1-prop-2-enoyloxycyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1-prop-2-enoyloxycyclohexa-3,5-diene-1,2-dicarboxylic acid is C=CC(=O)OC1(C(=O)O)C=CC=CC1C(=O)O.
What is the InChIKey of 1-prop-2-enoyloxycyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is ZACYPAQBANPHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6/c1-2-8(12)17-11(10(15)16)6-4-3-5-7(11)9(13)14/h2-7H,1H2,(H,13,14)(H,15,16).
What are the key properties of 1-prop-2-enoyloxycyclohexa-3,5-diene-1,2-dicarboxylic acid?
1-prop-2-enoyloxycyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 238.19 g/mol, XLogP of 0.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoyloxycyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 22712886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).