(6Z)-3-methyl-2,3,5,8-tetrahydro-1,4-dioxocine-2-carboxylic acid

C8H12O4 — CID 20820810

IUPAC(6Z)-3-methyl-2,3,5,8-tetrahydro-1,4-dioxocine-2-carboxylic acid
SMILESCC1OC/C=C\COC1C(=O)O
InChIInChI=1S/C8H12O4/c1-6-7(8(9)10)12-5-3-2-4-11-6/h2-3,6-7H,4-5H2,1H3,(H,9,10)/b3-2-
InChIKeyKVZNUZZNOJQDNM-IHWYPQMZSA-N
MW172.18 g/mol
LogP0.43
Rot. Bonds1

About (6Z)-3-methyl-2,3,5,8-tetrahydro-1,4-dioxocine-2-carboxylic acid

(6Z)-3-methyl-2,3,5,8-tetrahydro-1,4-dioxocine-2-carboxylic acid (PubChem CID 20820810) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (6Z)-3-methyl-2,3,5,8-tetrahydro-1,4-dioxocine-2-carboxylic acid.

Molecular Properties

Compound Name(6Z)-3-methyl-2,3,5,8-tetrahydro-1,4-dioxocine-2-carboxylic acid
PubChem CID20820810
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(6Z)-3-methyl-2,3,5,8-tetrahydro-1,4-dioxocine-2-carboxylic acid
SMILESCC1OC/C=C\COC1C(=O)O
InChIInChI=1S/C8H12O4/c1-6-7(8(9)10)12-5-3-2-4-11-6/h2-3,6-7H,4-5H2,1H3,(H,9,10)/b3-2-
InChIKeyKVZNUZZNOJQDNM-IHWYPQMZSA-N
XLogP0.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6Z)-3-methyl-2,3,5,8-tetrahydro-1,4-dioxocine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6Z)-3-methyl-2,3,5,8-tetrahydro-1,4-dioxocine-2-carboxylic acid?
The IUPAC name of (6Z)-3-methyl-2,3,5,8-tetrahydro-1,4-dioxocine-2-carboxylic acid (CID 20820810) is (6Z)-3-methyl-2,3,5,8-tetrahydro-1,4-dioxocine-2-carboxylic acid.
What is the SMILES notation for (6Z)-3-methyl-2,3,5,8-tetrahydro-1,4-dioxocine-2-carboxylic acid?
The canonical SMILES for (6Z)-3-methyl-2,3,5,8-tetrahydro-1,4-dioxocine-2-carboxylic acid is CC1OC/C=C\COC1C(=O)O.
What is the InChIKey of (6Z)-3-methyl-2,3,5,8-tetrahydro-1,4-dioxocine-2-carboxylic acid?
The InChIKey is KVZNUZZNOJQDNM-IHWYPQMZSA-N. The full InChI is InChI=1S/C8H12O4/c1-6-7(8(9)10)12-5-3-2-4-11-6/h2-3,6-7H,4-5H2,1H3,(H,9,10)/b3-2-.
What are the key properties of (6Z)-3-methyl-2,3,5,8-tetrahydro-1,4-dioxocine-2-carboxylic acid?
(6Z)-3-methyl-2,3,5,8-tetrahydro-1,4-dioxocine-2-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-3-methyl-2,3,5,8-tetrahydro-1,4-dioxocine-2-carboxylic acid is sourced from PubChem (CID 20820810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).