(4-methyl-3-oxopent-4-enyl) 3-oxobutanoate

C10H14O4 — CID 140531553

IUPAC(4-methyl-3-oxopent-4-enyl) 3-oxobutanoate
SMILESC=C(C)C(=O)CCOC(=O)CC(C)=O
InChIInChI=1S/C10H14O4/c1-7(2)9(12)4-5-14-10(13)6-8(3)11/h1,4-6H2,2-3H3
InChIKeyCWSULHSURSHUNO-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.04
Rot. Bonds6

About (4-methyl-3-oxopent-4-enyl) 3-oxobutanoate

(4-methyl-3-oxopent-4-enyl) 3-oxobutanoate (PubChem CID 140531553) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (4-methyl-3-oxopent-4-enyl) 3-oxobutanoate.

Molecular Properties

Compound Name(4-methyl-3-oxopent-4-enyl) 3-oxobutanoate
PubChem CID140531553
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(4-methyl-3-oxopent-4-enyl) 3-oxobutanoate
SMILESC=C(C)C(=O)CCOC(=O)CC(C)=O
InChIInChI=1S/C10H14O4/c1-7(2)9(12)4-5-14-10(13)6-8(3)11/h1,4-6H2,2-3H3
InChIKeyCWSULHSURSHUNO-UHFFFAOYSA-N
XLogP1.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-oxopent-4-enyl) 3-oxobutanoate?
The IUPAC name of (4-methyl-3-oxopent-4-enyl) 3-oxobutanoate (CID 140531553) is (4-methyl-3-oxopent-4-enyl) 3-oxobutanoate.
What is the SMILES notation for (4-methyl-3-oxopent-4-enyl) 3-oxobutanoate?
The canonical SMILES for (4-methyl-3-oxopent-4-enyl) 3-oxobutanoate is C=C(C)C(=O)CCOC(=O)CC(C)=O.
What is the InChIKey of (4-methyl-3-oxopent-4-enyl) 3-oxobutanoate?
The InChIKey is CWSULHSURSHUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-7(2)9(12)4-5-14-10(13)6-8(3)11/h1,4-6H2,2-3H3.
What are the key properties of (4-methyl-3-oxopent-4-enyl) 3-oxobutanoate?
(4-methyl-3-oxopent-4-enyl) 3-oxobutanoate has a molecular weight of 198.22 g/mol, XLogP of 1.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxopent-4-enyl) 3-oxobutanoate is sourced from PubChem (CID 140531553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).