(3,3-dimethyl-2-oxobutyl) (Z)-4-oxopent-2-enoate

C11H16O4 — CID 158883051

IUPAC(3,3-dimethyl-2-oxobutyl) (Z)-4-oxopent-2-enoate
SMILESCC(=O)/C=C\C(=O)OCC(=O)C(C)(C)C
InChIInChI=1S/C11H16O4/c1-8(12)5-6-10(14)15-7-9(13)11(2,3)4/h5-6H,7H2,1-4H3/b6-5-
InChIKeyYLDCTSXTZAUJPX-WAYWQWQTSA-N
MW212.24 g/mol
LogP1.29
Rot. Bonds4

About (3,3-dimethyl-2-oxobutyl) (Z)-4-oxopent-2-enoate

(3,3-dimethyl-2-oxobutyl) (Z)-4-oxopent-2-enoate (PubChem CID 158883051) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) (Z)-4-oxopent-2-enoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) (Z)-4-oxopent-2-enoate
PubChem CID158883051
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name(3,3-dimethyl-2-oxobutyl) (Z)-4-oxopent-2-enoate
SMILESCC(=O)/C=C\C(=O)OCC(=O)C(C)(C)C
InChIInChI=1S/C11H16O4/c1-8(12)5-6-10(14)15-7-9(13)11(2,3)4/h5-6H,7H2,1-4H3/b6-5-
InChIKeyYLDCTSXTZAUJPX-WAYWQWQTSA-N
XLogP1.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) (Z)-4-oxopent-2-enoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) (Z)-4-oxopent-2-enoate (CID 158883051) is (3,3-dimethyl-2-oxobutyl) (Z)-4-oxopent-2-enoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) (Z)-4-oxopent-2-enoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) (Z)-4-oxopent-2-enoate is CC(=O)/C=C\C(=O)OCC(=O)C(C)(C)C.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) (Z)-4-oxopent-2-enoate?
The InChIKey is YLDCTSXTZAUJPX-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(12)5-6-10(14)15-7-9(13)11(2,3)4/h5-6H,7H2,1-4H3/b6-5-.
What are the key properties of (3,3-dimethyl-2-oxobutyl) (Z)-4-oxopent-2-enoate?
(3,3-dimethyl-2-oxobutyl) (Z)-4-oxopent-2-enoate has a molecular weight of 212.24 g/mol, XLogP of 1.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) (Z)-4-oxopent-2-enoate is sourced from PubChem (CID 158883051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).