1-ethyl-3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid

C11H16O4 — CID 11218103

IUPAC1-ethyl-3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid
SMILESCCC1(C(=O)O)C=C(OC)CC(OC)=C1
InChIInChI=1S/C11H16O4/c1-4-11(10(12)13)6-8(14-2)5-9(7-11)15-3/h6-7H,4-5H2,1-3H3,(H,12,13)
InChIKeyZZLGGYURSXODIP-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.93
Rot. Bonds4

About 1-ethyl-3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid

1-ethyl-3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid (PubChem CID 11218103) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 1-ethyl-3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid
PubChem CID11218103
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name1-ethyl-3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid
SMILESCCC1(C(=O)O)C=C(OC)CC(OC)=C1
InChIInChI=1S/C11H16O4/c1-4-11(10(12)13)6-8(14-2)5-9(7-11)15-3/h6-7H,4-5H2,1-3H3,(H,12,13)
InChIKeyZZLGGYURSXODIP-UHFFFAOYSA-N
XLogP1.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid?
The IUPAC name of 1-ethyl-3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid (CID 11218103) is 1-ethyl-3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid.
What is the SMILES notation for 1-ethyl-3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid?
The canonical SMILES for 1-ethyl-3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid is CCC1(C(=O)O)C=C(OC)CC(OC)=C1.
What is the InChIKey of 1-ethyl-3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid?
The InChIKey is ZZLGGYURSXODIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-4-11(10(12)13)6-8(14-2)5-9(7-11)15-3/h6-7H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 1-ethyl-3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid?
1-ethyl-3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5-dimethoxycyclohexa-2,5-diene-1-carboxylic acid is sourced from PubChem (CID 11218103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).