(E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid

C9H12O4 — CID 87169103

IUPAC(E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid
SMILESCC(C)=CCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H12O4/c1-7(2)5-6-13-9(12)4-3-8(10)11/h3-5H,6H2,1-2H3,(H,10,11)/b4-3+
InChIKeySUOJRKXJACBOKW-ONEGZZNKSA-N
MW184.19 g/mol
LogP1.14
Rot. Bonds4

About (E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid

(E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid (PubChem CID 87169103) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid
PubChem CID87169103
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid
SMILESCC(C)=CCOC(=O)/C=C/C(=O)O
InChIInChI=1S/C9H12O4/c1-7(2)5-6-13-9(12)4-3-8(10)11/h3-5H,6H2,1-2H3,(H,10,11)/b4-3+
InChIKeySUOJRKXJACBOKW-ONEGZZNKSA-N
XLogP1.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid (CID 87169103) is (E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid is CC(C)=CCOC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid?
The InChIKey is SUOJRKXJACBOKW-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H12O4/c1-7(2)5-6-13-9(12)4-3-8(10)11/h3-5H,6H2,1-2H3,(H,10,11)/b4-3+.
What are the key properties of (E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid?
(E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid has a molecular weight of 184.19 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-methylbut-2-enoxy)-4-oxobut-2-enoic acid is sourced from PubChem (CID 87169103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).