5-ethoxycyclohexa-1,3-diene-1-carboxylic acid

C9H12O3 — CID 123208544

IUPAC5-ethoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCCOC1C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H12O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-5,8H,2,6H2,1H3,(H,10,11)
InChIKeyDZARJOQTEVUMPM-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.36
Rot. Bonds3

About 5-ethoxycyclohexa-1,3-diene-1-carboxylic acid

5-ethoxycyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 123208544) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 5-ethoxycyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycyclohexa-1,3-diene-1-carboxylic acid
PubChem CID123208544
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name5-ethoxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCCOC1C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H12O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-5,8H,2,6H2,1H3,(H,10,11)
InChIKeyDZARJOQTEVUMPM-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

Analyze 5-ethoxycyclohexa-1,3-diene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 176902272
methyl (5S)-5-[tert-butyl(dimethyl)silyl]oxycyclohexa-1,3-diene-1-carboxylate
CID 11108372
5-methyl-N-propylcyclohexa-1,3-diene-1-carboxamide
CID 143494937
1-propylindigole-2-carboxylic acid
CID 140552131
(1-methylcyclopentyl) 2-(5-ethylcyclohexa-2,4-dien-1-yl)oxyacetate
CID 89484798
3-ethoxy-2,3-dihydropyridine
CID 123387428
5-ethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 126711810
methyl (3S,4R)-4-ethoxy-3-phenylcyclopentene-1-carboxylate
CID 10514560
ethyl cyclopenta-1,3-diene-1-carboxylate
CID 175029931
2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid
CID 146439704
6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151206802
(5S)-5-ethoxy-2-methylcyclohexa-1,3-diene
CID 89420040

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of 5-ethoxycyclohexa-1,3-diene-1-carboxylic acid (CID 123208544) is 5-ethoxycyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 5-ethoxycyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for 5-ethoxycyclohexa-1,3-diene-1-carboxylic acid is CCOC1C=CC=C(C(=O)O)C1.
What is the InChIKey of 5-ethoxycyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is DZARJOQTEVUMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-5,8H,2,6H2,1H3,(H,10,11).
What are the key properties of 5-ethoxycyclohexa-1,3-diene-1-carboxylic acid?
5-ethoxycyclohexa-1,3-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 5-ethoxycyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 123208544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).