4-ethoxycarbonyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid

C12H16O7 — CID 141040283

IUPAC4-ethoxycarbonyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCCOC(=O)C1(O)C(OC)=CC(C(=O)O)=CC1OC
InChIInChI=1S/C12H16O7/c1-4-19-11(15)12(16)8(17-2)5-7(10(13)14)6-9(12)18-3/h5-6,8,16H,4H2,1-3H3,(H,13,14)
InChIKeySABCCGWOVPOKQS-UHFFFAOYSA-N
MW272.25 g/mol
LogP-0.15
Rot. Bonds5

About 4-ethoxycarbonyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid

4-ethoxycarbonyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 141040283) has the molecular formula C12H16O7 and a molecular weight of 272.25 g/mol. Its IUPAC name is 4-ethoxycarbonyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID141040283
Molecular FormulaC12H16O7
Molecular Weight272.25 g/mol
Exact Mass272.09
IUPAC Name4-ethoxycarbonyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCCOC(=O)C1(O)C(OC)=CC(C(=O)O)=CC1OC
InChIInChI=1S/C12H16O7/c1-4-19-11(15)12(16)8(17-2)5-7(10(13)14)6-9(12)18-3/h5-6,8,16H,4H2,1-3H3,(H,13,14)
InChIKeySABCCGWOVPOKQS-UHFFFAOYSA-N
XLogP-0.15
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid (CID 141040283) is 4-ethoxycarbonyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid is CCOC(=O)C1(O)C(OC)=CC(C(=O)O)=CC1OC.
What is the InChIKey of 4-ethoxycarbonyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is SABCCGWOVPOKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O7/c1-4-19-11(15)12(16)8(17-2)5-7(10(13)14)6-9(12)18-3/h5-6,8,16H,4H2,1-3H3,(H,13,14).
What are the key properties of 4-ethoxycarbonyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid?
4-ethoxycarbonyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 272.25 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-4-hydroxy-3,5-dimethoxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 141040283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).