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

C9H12O4 — CID 70448389

IUPAC1,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1=CC=CC(OC)(C(=O)O)C1
InChIInChI=1S/C9H12O4/c1-12-7-4-3-5-9(6-7,13-2)8(10)11/h3-5H,6H2,1-2H3,(H,10,11)
InChIKeyXSFKFBNQLMQTAL-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.95
Rot. Bonds3

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

1,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70448389) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 1,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70448389
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name1,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1=CC=CC(OC)(C(=O)O)C1
InChIInChI=1S/C9H12O4/c1-12-7-4-3-5-9(6-7,13-2)8(10)11/h3-5H,6H2,1-2H3,(H,10,11)
InChIKeyXSFKFBNQLMQTAL-UHFFFAOYSA-N
XLogP0.95
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid (CID 70448389) is 1,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid is COC1=CC=CC(OC)(C(=O)O)C1.
What is the InChIKey of 1,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is XSFKFBNQLMQTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-12-7-4-3-5-9(6-7,13-2)8(10)11/h3-5H,6H2,1-2H3,(H,10,11).
What are the key properties of 1,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid?
1,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70448389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).