3-(1-carboxyethenoxy)-4-methylcyclohexa-1,5-diene-1-carboxylic acid

C11H12O5 — CID 59477064

IUPAC3-(1-carboxyethenoxy)-4-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESC=C(OC1C=C(C(=O)O)C=CC1C)C(=O)O
InChIInChI=1S/C11H12O5/c1-6-3-4-8(11(14)15)5-9(6)16-7(2)10(12)13/h3-6,9H,2H2,1H3,(H,12,13)(H,14,15)
InChIKeyMXAVLIWRPFRNRM-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.19
Rot. Bonds4

About 3-(1-carboxyethenoxy)-4-methylcyclohexa-1,5-diene-1-carboxylic acid

3-(1-carboxyethenoxy)-4-methylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 59477064) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 3-(1-carboxyethenoxy)-4-methylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name3-(1-carboxyethenoxy)-4-methylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID59477064
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name3-(1-carboxyethenoxy)-4-methylcyclohexa-1,5-diene-1-carboxylic acid
SMILESC=C(OC1C=C(C(=O)O)C=CC1C)C(=O)O
InChIInChI=1S/C11H12O5/c1-6-3-4-8(11(14)15)5-9(6)16-7(2)10(12)13/h3-6,9H,2H2,1H3,(H,12,13)(H,14,15)
InChIKeyMXAVLIWRPFRNRM-UHFFFAOYSA-N
XLogP1.19
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-carboxyethenoxy)-4-methylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 3-(1-carboxyethenoxy)-4-methylcyclohexa-1,5-diene-1-carboxylic acid (CID 59477064) is 3-(1-carboxyethenoxy)-4-methylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 3-(1-carboxyethenoxy)-4-methylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 3-(1-carboxyethenoxy)-4-methylcyclohexa-1,5-diene-1-carboxylic acid is C=C(OC1C=C(C(=O)O)C=CC1C)C(=O)O.
What is the InChIKey of 3-(1-carboxyethenoxy)-4-methylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is MXAVLIWRPFRNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-6-3-4-8(11(14)15)5-9(6)16-7(2)10(12)13/h3-6,9H,2H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-(1-carboxyethenoxy)-4-methylcyclohexa-1,5-diene-1-carboxylic acid?
3-(1-carboxyethenoxy)-4-methylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 224.21 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-carboxyethenoxy)-4-methylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 59477064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).