6-ethoxy-6-ethylcyclohexa-2,4-diene-1-carboxylic acid

C11H16O3 — CID 67237991

IUPAC6-ethoxy-6-ethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCOC1(CC)C=CC=CC1C(=O)O
InChIInChI=1S/C11H16O3/c1-3-11(14-4-2)8-6-5-7-9(11)10(12)13/h5-9H,3-4H2,1-2H3,(H,12,13)
InChIKeyPERVKOGGEMSHOJ-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.00
Rot. Bonds4

About 6-ethoxy-6-ethylcyclohexa-2,4-diene-1-carboxylic acid

6-ethoxy-6-ethylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 67237991) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 6-ethoxy-6-ethylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-ethoxy-6-ethylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID67237991
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name6-ethoxy-6-ethylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCOC1(CC)C=CC=CC1C(=O)O
InChIInChI=1S/C11H16O3/c1-3-11(14-4-2)8-6-5-7-9(11)10(12)13/h5-9H,3-4H2,1-2H3,(H,12,13)
InChIKeyPERVKOGGEMSHOJ-UHFFFAOYSA-N
XLogP2.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-6-ethylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-ethoxy-6-ethylcyclohexa-2,4-diene-1-carboxylic acid (CID 67237991) is 6-ethoxy-6-ethylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-ethoxy-6-ethylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-ethoxy-6-ethylcyclohexa-2,4-diene-1-carboxylic acid is CCOC1(CC)C=CC=CC1C(=O)O.
What is the InChIKey of 6-ethoxy-6-ethylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is PERVKOGGEMSHOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-11(14-4-2)8-6-5-7-9(11)10(12)13/h5-9H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 6-ethoxy-6-ethylcyclohexa-2,4-diene-1-carboxylic acid?
6-ethoxy-6-ethylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-6-ethylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 67237991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).