1,4-diethyl-2,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid

C13H20O4 — CID 86224060

IUPAC1,4-diethyl-2,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid
SMILESCCC1C=C(OC)C(CC)(C(=O)O)C=C1OC
InChIInChI=1S/C13H20O4/c1-5-9-7-11(17-4)13(6-2,12(14)15)8-10(9)16-3/h7-9H,5-6H2,1-4H3,(H,14,15)
InChIKeyOVPORWYPXLFKMO-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.57
Rot. Bonds5

About 1,4-diethyl-2,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid

1,4-diethyl-2,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 86224060) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1,4-diethyl-2,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,4-diethyl-2,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid
PubChem CID86224060
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name1,4-diethyl-2,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid
SMILESCCC1C=C(OC)C(CC)(C(=O)O)C=C1OC
InChIInChI=1S/C13H20O4/c1-5-9-7-11(17-4)13(6-2,12(14)15)8-10(9)16-3/h7-9H,5-6H2,1-4H3,(H,14,15)
InChIKeyOVPORWYPXLFKMO-UHFFFAOYSA-N
XLogP2.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,4-diethyl-2,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 1,4-diethyl-2,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid (CID 86224060) is 1,4-diethyl-2,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 1,4-diethyl-2,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 1,4-diethyl-2,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid is CCC1C=C(OC)C(CC)(C(=O)O)C=C1OC.
What is the InChIKey of 1,4-diethyl-2,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is OVPORWYPXLFKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-9-7-11(17-4)13(6-2,12(14)15)8-10(9)16-3/h7-9H,5-6H2,1-4H3,(H,14,15).
What are the key properties of 1,4-diethyl-2,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid?
1,4-diethyl-2,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-2,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 86224060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).