(E)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid

C12H12O4 — CID 12824133

IUPAC(E)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid
SMILESCC1=C(C)C(=O)C(/C=C/C(=O)O)=C(C)C1=O
InChIInChI=1S/C12H12O4/c1-6-7(2)12(16)9(4-5-10(13)14)8(3)11(6)15/h4-5H,1-3H3,(H,13,14)/b5-4+
InChIKeyUFGFELQWXGECKU-SNAWJCMRSA-N
MW220.22 g/mol
LogP1.43
Rot. Bonds2

About (E)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid

(E)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid (PubChem CID 12824133) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is (E)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid
PubChem CID12824133
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name(E)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid
SMILESCC1=C(C)C(=O)C(/C=C/C(=O)O)=C(C)C1=O
InChIInChI=1S/C12H12O4/c1-6-7(2)12(16)9(4-5-10(13)14)8(3)11(6)15/h4-5H,1-3H3,(H,13,14)/b5-4+
InChIKeyUFGFELQWXGECKU-SNAWJCMRSA-N
XLogP1.43
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid (CID 12824133) is (E)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid is CC1=C(C)C(=O)C(/C=C/C(=O)O)=C(C)C1=O.
What is the InChIKey of (E)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid?
The InChIKey is UFGFELQWXGECKU-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H12O4/c1-6-7(2)12(16)9(4-5-10(13)14)8(3)11(6)15/h4-5H,1-3H3,(H,13,14)/b5-4+.
What are the key properties of (E)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid?
(E)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid has a molecular weight of 220.22 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 12824133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).