3-[2-(3-ethoxy-3-oxopropyl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid

C17H22O6 — CID 18320808

IUPAC3-[2-(3-ethoxy-3-oxopropyl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid
SMILESCCOC(=O)CCC1=C(C(C)(C)CC(=O)O)C(=O)C=C(C)C1=O
InChIInChI=1S/C17H22O6/c1-5-23-14(21)7-6-11-15(17(3,4)9-13(19)20)12(18)8-10(2)16(11)22/h8H,5-7,9H2,1-4H3,(H,19,20)
InChIKeyWGPFKXWHLIYEIM-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.23
Rot. Bonds7

About 3-[2-(3-ethoxy-3-oxopropyl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid

3-[2-(3-ethoxy-3-oxopropyl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid (PubChem CID 18320808) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 3-[2-(3-ethoxy-3-oxopropyl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[2-(3-ethoxy-3-oxopropyl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid
PubChem CID18320808
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name3-[2-(3-ethoxy-3-oxopropyl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid
SMILESCCOC(=O)CCC1=C(C(C)(C)CC(=O)O)C(=O)C=C(C)C1=O
InChIInChI=1S/C17H22O6/c1-5-23-14(21)7-6-11-15(17(3,4)9-13(19)20)12(18)8-10(2)16(11)22/h8H,5-7,9H2,1-4H3,(H,19,20)
InChIKeyWGPFKXWHLIYEIM-UHFFFAOYSA-N
XLogP2.23
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethoxy-3-oxopropyl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid?
The IUPAC name of 3-[2-(3-ethoxy-3-oxopropyl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid (CID 18320808) is 3-[2-(3-ethoxy-3-oxopropyl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[2-(3-ethoxy-3-oxopropyl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 3-[2-(3-ethoxy-3-oxopropyl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid is CCOC(=O)CCC1=C(C(C)(C)CC(=O)O)C(=O)C=C(C)C1=O.
What is the InChIKey of 3-[2-(3-ethoxy-3-oxopropyl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid?
The InChIKey is WGPFKXWHLIYEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-5-23-14(21)7-6-11-15(17(3,4)9-13(19)20)12(18)8-10(2)16(11)22/h8H,5-7,9H2,1-4H3,(H,19,20).
What are the key properties of 3-[2-(3-ethoxy-3-oxopropyl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid?
3-[2-(3-ethoxy-3-oxopropyl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid has a molecular weight of 322.36 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethoxy-3-oxopropyl)-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 18320808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).