5-ethoxy-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid

C10H14O4 — CID 70558836

IUPAC5-ethoxy-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCCOC1(C)C=CC=C(C(=O)O)C1O
InChIInChI=1S/C10H14O4/c1-3-14-10(2)6-4-5-7(8(10)11)9(12)13/h4-6,8,11H,3H2,1-2H3,(H,12,13)
InChIKeyCFMVWRJOMDRDCC-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.72
Rot. Bonds3

About 5-ethoxy-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid

5-ethoxy-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 70558836) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 5-ethoxy-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-ethoxy-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
PubChem CID70558836
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name5-ethoxy-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid
SMILESCCOC1(C)C=CC=C(C(=O)O)C1O
InChIInChI=1S/C10H14O4/c1-3-14-10(2)6-4-5-7(8(10)11)9(12)13/h4-6,8,11H,3H2,1-2H3,(H,12,13)
InChIKeyCFMVWRJOMDRDCC-UHFFFAOYSA-N
XLogP0.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-ethoxy-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid (CID 70558836) is 5-ethoxy-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-ethoxy-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-ethoxy-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid is CCOC1(C)C=CC=C(C(=O)O)C1O.
What is the InChIKey of 5-ethoxy-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is CFMVWRJOMDRDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-14-10(2)6-4-5-7(8(10)11)9(12)13/h4-6,8,11H,3H2,1-2H3,(H,12,13).
What are the key properties of 5-ethoxy-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid?
5-ethoxy-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-6-hydroxy-5-methylcyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 70558836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).