1-ethoxycyclohexa-2,4-diene-1-carboxylic acid

C9H12O3 — CID 23340214

IUPAC1-ethoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCOC1(C(=O)O)C=CC=CC1
InChIInChI=1S/C9H12O3/c1-2-12-9(8(10)11)6-4-3-5-7-9/h3-6H,2,7H2,1H3,(H,10,11)
InChIKeyRALDFFKZZOKOJN-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.36
Rot. Bonds3

About 1-ethoxycyclohexa-2,4-diene-1-carboxylic acid

1-ethoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 23340214) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-ethoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-ethoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID23340214
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-ethoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCOC1(C(=O)O)C=CC=CC1
InChIInChI=1S/C9H12O3/c1-2-12-9(8(10)11)6-4-3-5-7-9/h3-6H,2,7H2,1H3,(H,10,11)
InChIKeyRALDFFKZZOKOJN-UHFFFAOYSA-N
XLogP1.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-ethoxycyclohexa-2,4-diene-1-carboxylic acid (CID 23340214) is 1-ethoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-ethoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-ethoxycyclohexa-2,4-diene-1-carboxylic acid is CCOC1(C(=O)O)C=CC=CC1.
What is the InChIKey of 1-ethoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is RALDFFKZZOKOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-12-9(8(10)11)6-4-3-5-7-9/h3-6H,2,7H2,1H3,(H,10,11).
What are the key properties of 1-ethoxycyclohexa-2,4-diene-1-carboxylic acid?
1-ethoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 23340214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).