1,3,5-trimethoxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid

C11H16O5 — CID 70627281

IUPAC1,3,5-trimethoxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1=CC(OC)(C(=O)O)CC(OC)=C1C
InChIInChI=1S/C11H16O5/c1-7-8(14-2)5-11(16-4,10(12)13)6-9(7)15-3/h5H,6H2,1-4H3,(H,12,13)
InChIKeyOOEGDXQZTYICLT-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.31
Rot. Bonds4

About 1,3,5-trimethoxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid

1,3,5-trimethoxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70627281) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 1,3,5-trimethoxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,3,5-trimethoxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70627281
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name1,3,5-trimethoxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1=CC(OC)(C(=O)O)CC(OC)=C1C
InChIInChI=1S/C11H16O5/c1-7-8(14-2)5-11(16-4,10(12)13)6-9(7)15-3/h5H,6H2,1-4H3,(H,12,13)
InChIKeyOOEGDXQZTYICLT-UHFFFAOYSA-N
XLogP1.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethoxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,3,5-trimethoxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 70627281) is 1,3,5-trimethoxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,3,5-trimethoxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,3,5-trimethoxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid is COC1=CC(OC)(C(=O)O)CC(OC)=C1C.
What is the InChIKey of 1,3,5-trimethoxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is OOEGDXQZTYICLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-7-8(14-2)5-11(16-4,10(12)13)6-9(7)15-3/h5H,6H2,1-4H3,(H,12,13).
What are the key properties of 1,3,5-trimethoxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid?
1,3,5-trimethoxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 228.24 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethoxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70627281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).