3-ethoxycyclohexa-2,4-diene-1,1-dicarboxylic acid

C10H12O5 — CID 118356576

IUPAC3-ethoxycyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESCCOC1=CC(C(=O)O)(C(=O)O)CC=C1
InChIInChI=1S/C10H12O5/c1-2-15-7-4-3-5-10(6-7,8(11)12)9(13)14/h3-4,6H,2,5H2,1H3,(H,11,12)(H,13,14)
InChIKeyJUKQYBOWLMPLOG-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.02
Rot. Bonds4

About 3-ethoxycyclohexa-2,4-diene-1,1-dicarboxylic acid

3-ethoxycyclohexa-2,4-diene-1,1-dicarboxylic acid (PubChem CID 118356576) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-ethoxycyclohexa-2,4-diene-1,1-dicarboxylic acid.

Molecular Properties

Compound Name3-ethoxycyclohexa-2,4-diene-1,1-dicarboxylic acid
PubChem CID118356576
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name3-ethoxycyclohexa-2,4-diene-1,1-dicarboxylic acid
SMILESCCOC1=CC(C(=O)O)(C(=O)O)CC=C1
InChIInChI=1S/C10H12O5/c1-2-15-7-4-3-5-10(6-7,8(11)12)9(13)14/h3-4,6H,2,5H2,1H3,(H,11,12)(H,13,14)
InChIKeyJUKQYBOWLMPLOG-UHFFFAOYSA-N
XLogP1.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-ethoxycyclohexa-2,4-diene-1,1-dicarboxylic acid?
The IUPAC name of 3-ethoxycyclohexa-2,4-diene-1,1-dicarboxylic acid (CID 118356576) is 3-ethoxycyclohexa-2,4-diene-1,1-dicarboxylic acid.
What is the SMILES notation for 3-ethoxycyclohexa-2,4-diene-1,1-dicarboxylic acid?
The canonical SMILES for 3-ethoxycyclohexa-2,4-diene-1,1-dicarboxylic acid is CCOC1=CC(C(=O)O)(C(=O)O)CC=C1.
What is the InChIKey of 3-ethoxycyclohexa-2,4-diene-1,1-dicarboxylic acid?
The InChIKey is JUKQYBOWLMPLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-2-15-7-4-3-5-10(6-7,8(11)12)9(13)14/h3-4,6H,2,5H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-ethoxycyclohexa-2,4-diene-1,1-dicarboxylic acid?
3-ethoxycyclohexa-2,4-diene-1,1-dicarboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycyclohexa-2,4-diene-1,1-dicarboxylic acid is sourced from PubChem (CID 118356576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).