(4-methyl-3-oxopent-4-enyl) 2-methylbutanoate

C11H18O3 — CID 58607670

IUPAC(4-methyl-3-oxopent-4-enyl) 2-methylbutanoate
SMILESC=C(C)C(=O)CCOC(=O)C(C)CC
InChIInChI=1S/C11H18O3/c1-5-9(4)11(13)14-7-6-10(12)8(2)3/h9H,2,5-7H2,1,3-4H3
InChIKeyYBAOZDJEHKJINK-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds6

About (4-methyl-3-oxopent-4-enyl) 2-methylbutanoate

(4-methyl-3-oxopent-4-enyl) 2-methylbutanoate (PubChem CID 58607670) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (4-methyl-3-oxopent-4-enyl) 2-methylbutanoate.

Molecular Properties

Compound Name(4-methyl-3-oxopent-4-enyl) 2-methylbutanoate
PubChem CID58607670
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(4-methyl-3-oxopent-4-enyl) 2-methylbutanoate
SMILESC=C(C)C(=O)CCOC(=O)C(C)CC
InChIInChI=1S/C11H18O3/c1-5-9(4)11(13)14-7-6-10(12)8(2)3/h9H,2,5-7H2,1,3-4H3
InChIKeyYBAOZDJEHKJINK-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Pentenoic acid, 2-acetyl-4-methyl-, ethyl ester
CID 97705
2-Methacryloylethyl methacrylate
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(4-Methyl-3-oxopent-4-enyl) 4,4,4-trifluorobutanoate
CID 172824274
Methyl 2,4-dimethyl-3-oxopent-4-enoate
CID 10942704
Tert-butyl 4-methyl-3-oxopent-4-enoate
CID 11423975
5-Ethoxy-2-methylhex-1-en-3-one
CID 14450735
Ethyl 4-methyl-3-oxopent-4-enoate
CID 15564230
Diethyl 2-(2-methylprop-2-enoyl)propanedioate
CID 15721153
2-Acetyl-3-methylbut-3-en-1-yl acetate
CID 20374524
(2,4-Dimethyl-3-oxopent-4-enyl) 2-methylprop-2-enoate
CID 20663746
5-Methoxy-2,4-dimethylpent-1-en-3-one
CID 20663748
2-Methyl-5-(2-methylhexoxy)pent-1-en-3-one
CID 20697913

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-oxopent-4-enyl) 2-methylbutanoate?
The IUPAC name of (4-methyl-3-oxopent-4-enyl) 2-methylbutanoate (CID 58607670) is (4-methyl-3-oxopent-4-enyl) 2-methylbutanoate.
What is the SMILES notation for (4-methyl-3-oxopent-4-enyl) 2-methylbutanoate?
The canonical SMILES for (4-methyl-3-oxopent-4-enyl) 2-methylbutanoate is C=C(C)C(=O)CCOC(=O)C(C)CC.
What is the InChIKey of (4-methyl-3-oxopent-4-enyl) 2-methylbutanoate?
The InChIKey is YBAOZDJEHKJINK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-9(4)11(13)14-7-6-10(12)8(2)3/h9H,2,5-7H2,1,3-4H3.
What are the key properties of (4-methyl-3-oxopent-4-enyl) 2-methylbutanoate?
(4-methyl-3-oxopent-4-enyl) 2-methylbutanoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-oxopent-4-enyl) 2-methylbutanoate is sourced from PubChem (CID 58607670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).