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

C10H14O5 — CID 150211025

IUPAC4,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1=CC(C(=O)O)=CCC1(OC)OC
InChIInChI=1S/C10H14O5/c1-13-8-6-7(9(11)12)4-5-10(8,14-2)15-3/h4,6H,5H2,1-3H3,(H,11,12)
InChIKeyFRMKNPDXHGSFNG-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.92
Rot. Bonds4

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

4,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 150211025) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 4,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID150211025
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name4,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1=CC(C(=O)O)=CCC1(OC)OC
InChIInChI=1S/C10H14O5/c1-13-8-6-7(9(11)12)4-5-10(8,14-2)15-3/h4,6H,5H2,1-3H3,(H,11,12)
InChIKeyFRMKNPDXHGSFNG-UHFFFAOYSA-N
XLogP0.92
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 ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylic acid (CID 150211025) is 4,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylic acid is COC1=CC(C(=O)O)=CCC1(OC)OC.
What is the InChIKey of 4,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is FRMKNPDXHGSFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-13-8-6-7(9(11)12)4-5-10(8,14-2)15-3/h4,6H,5H2,1-3H3,(H,11,12).
What are the key properties of 4,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylic acid?
4,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 214.22 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethoxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 150211025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).