5-methoxy-4-propylcyclohexa-2,4-diene-1-carboxylic acid

C11H16O3 — CID 89197529

IUPAC5-methoxy-4-propylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCC1=C(OC)CC(C(=O)O)C=C1
InChIInChI=1S/C11H16O3/c1-3-4-8-5-6-9(11(12)13)7-10(8)14-2/h5-6,9H,3-4,7H2,1-2H3,(H,12,13)
InChIKeyQOVUPQKQXVPQHH-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.35
Rot. Bonds4

About 5-methoxy-4-propylcyclohexa-2,4-diene-1-carboxylic acid

5-methoxy-4-propylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 89197529) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 5-methoxy-4-propylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-methoxy-4-propylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID89197529
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name5-methoxy-4-propylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCCCC1=C(OC)CC(C(=O)O)C=C1
InChIInChI=1S/C11H16O3/c1-3-4-8-5-6-9(11(12)13)7-10(8)14-2/h5-6,9H,3-4,7H2,1-2H3,(H,12,13)
InChIKeyQOVUPQKQXVPQHH-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-methoxy-4-propylcyclohexa-2,4-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

6-Fluoro-5-methoxy-4-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 154990248
Methyl 1-fluoro-5-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 174797199
1,4-Diethyl-3-methoxycyclohexa-2,5-diene-1-carboxylic acid
CID 86224058
2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]propanoic acid
CID 54379010
2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]acetic acid
CID 54384199
2-[2-(3-methylbut-3-enylidene)-3H-furan-3-yl]butanoic acid
CID 54555574
Methyl 4-(5-methylcyclohexa-1,3-dien-1-yl)oxybutanoate
CID 71219273
4-Propylcyclohexa-2,4-diene-1-carboxylic acid
CID 89176354
4-(2-Methylpropyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 89197532
(3E,5E,7E)-8-methoxy-2,6-dimethyl-3-[(1E,3Z)-2-methylpenta-1,3-dienyl]nona-3,5,7-trienoic acid
CID 89316554
Methyl 5-hydroxy-6-methylcyclohexa-2,4-diene-1-carboxylate
CID 90432184
5-Methoxy-3-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 90897395

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-propylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 5-methoxy-4-propylcyclohexa-2,4-diene-1-carboxylic acid (CID 89197529) is 5-methoxy-4-propylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 5-methoxy-4-propylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 5-methoxy-4-propylcyclohexa-2,4-diene-1-carboxylic acid is CCCC1=C(OC)CC(C(=O)O)C=C1.
What is the InChIKey of 5-methoxy-4-propylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is QOVUPQKQXVPQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-4-8-5-6-9(11(12)13)7-10(8)14-2/h5-6,9H,3-4,7H2,1-2H3,(H,12,13).
What are the key properties of 5-methoxy-4-propylcyclohexa-2,4-diene-1-carboxylic acid?
5-methoxy-4-propylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 196.25 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-propylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 89197529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).