3-(2,5-dimethyl-3,6-dioxo-4-prop-2-enylcyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid

C16H20O4 — CID 57075710

IUPAC3-(2,5-dimethyl-3,6-dioxo-4-prop-2-enylcyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid
SMILESC=CCC1=C(C)C(=O)C(C(C)(C)CC(=O)O)=C(C)C1=O
InChIInChI=1S/C16H20O4/c1-6-7-11-9(2)15(20)13(10(3)14(11)19)16(4,5)8-12(17)18/h6H,1,7-8H2,2-5H3,(H,17,18)
InChIKeyPQBHUKCMVNDCIT-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.85
Rot. Bonds5

About 3-(2,5-dimethyl-3,6-dioxo-4-prop-2-enylcyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid

3-(2,5-dimethyl-3,6-dioxo-4-prop-2-enylcyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid (PubChem CID 57075710) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 3-(2,5-dimethyl-3,6-dioxo-4-prop-2-enylcyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(2,5-dimethyl-3,6-dioxo-4-prop-2-enylcyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid
PubChem CID57075710
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name3-(2,5-dimethyl-3,6-dioxo-4-prop-2-enylcyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid
SMILESC=CCC1=C(C)C(=O)C(C(C)(C)CC(=O)O)=C(C)C1=O
InChIInChI=1S/C16H20O4/c1-6-7-11-9(2)15(20)13(10(3)14(11)19)16(4,5)8-12(17)18/h6H,1,7-8H2,2-5H3,(H,17,18)
InChIKeyPQBHUKCMVNDCIT-UHFFFAOYSA-N
XLogP2.85
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.85
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-3,6-dioxo-4-prop-2-enylcyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid?
The IUPAC name of 3-(2,5-dimethyl-3,6-dioxo-4-prop-2-enylcyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid (CID 57075710) is 3-(2,5-dimethyl-3,6-dioxo-4-prop-2-enylcyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for 3-(2,5-dimethyl-3,6-dioxo-4-prop-2-enylcyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid?
The canonical SMILES for 3-(2,5-dimethyl-3,6-dioxo-4-prop-2-enylcyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid is C=CCC1=C(C)C(=O)C(C(C)(C)CC(=O)O)=C(C)C1=O.
What is the InChIKey of 3-(2,5-dimethyl-3,6-dioxo-4-prop-2-enylcyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid?
The InChIKey is PQBHUKCMVNDCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-6-7-11-9(2)15(20)13(10(3)14(11)19)16(4,5)8-12(17)18/h6H,1,7-8H2,2-5H3,(H,17,18).
What are the key properties of 3-(2,5-dimethyl-3,6-dioxo-4-prop-2-enylcyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid?
3-(2,5-dimethyl-3,6-dioxo-4-prop-2-enylcyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid has a molecular weight of 276.33 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-3,6-dioxo-4-prop-2-enylcyclohexa-1,4-dien-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 57075710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).