1,5,6-trimethoxycyclohexa-2,4-diene-1-carboxylic acid

C10H14O5 — CID 21477859

IUPAC1,5,6-trimethoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1=CC=CC(OC)(C(=O)O)C1OC
InChIInChI=1S/C10H14O5/c1-13-7-5-4-6-10(15-3,9(11)12)8(7)14-2/h4-6,8H,1-3H3,(H,11,12)
InChIKeyPPTLNDJBHUEVGE-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.57
Rot. Bonds4

About 1,5,6-trimethoxycyclohexa-2,4-diene-1-carboxylic acid

1,5,6-trimethoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 21477859) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 1,5,6-trimethoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,5,6-trimethoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID21477859
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name1,5,6-trimethoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCOC1=CC=CC(OC)(C(=O)O)C1OC
InChIInChI=1S/C10H14O5/c1-13-7-5-4-6-10(15-3,9(11)12)8(7)14-2/h4-6,8H,1-3H3,(H,11,12)
InChIKeyPPTLNDJBHUEVGE-UHFFFAOYSA-N
XLogP0.57
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,5,6-trimethoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,5,6-trimethoxycyclohexa-2,4-diene-1-carboxylic acid (CID 21477859) is 1,5,6-trimethoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,5,6-trimethoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,5,6-trimethoxycyclohexa-2,4-diene-1-carboxylic acid is COC1=CC=CC(OC)(C(=O)O)C1OC.
What is the InChIKey of 1,5,6-trimethoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is PPTLNDJBHUEVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-13-7-5-4-6-10(15-3,9(11)12)8(7)14-2/h4-6,8H,1-3H3,(H,11,12).
What are the key properties of 1,5,6-trimethoxycyclohexa-2,4-diene-1-carboxylic acid?
1,5,6-trimethoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,6-trimethoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 21477859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).