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

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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).