methyl (Z)-2-acetyl-4-methylpent-2-enoate

C9H14O3 — CID 23247156

IUPACmethyl (Z)-2-acetyl-4-methylpent-2-enoate
SMILESCOC(=O)/C(=C\C(C)C)C(C)=O
InChIInChI=1S/C9H14O3/c1-6(2)5-8(7(3)10)9(11)12-4/h5-6H,1-4H3/b8-5-
InChIKeyRIHXZHSTLUOADR-YVMONPNESA-N
MW170.21 g/mol
LogP1.33
Rot. Bonds3

About methyl (Z)-2-acetyl-4-methylpent-2-enoate

methyl (Z)-2-acetyl-4-methylpent-2-enoate (PubChem CID 23247156) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (Z)-2-acetyl-4-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-acetyl-4-methylpent-2-enoate
PubChem CID23247156
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (Z)-2-acetyl-4-methylpent-2-enoate
SMILESCOC(=O)/C(=C\C(C)C)C(C)=O
InChIInChI=1S/C9H14O3/c1-6(2)5-8(7(3)10)9(11)12-4/h5-6H,1-4H3/b8-5-
InChIKeyRIHXZHSTLUOADR-YVMONPNESA-N
XLogP1.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-(1-chloroethenyl)-4-methylpent-2-enoate
CID 16742719
2-acetyl-4-methylpent-2-enoic acid
CID 71401454
methyl (E)-2-bromo-4-methylpent-2-enoate
CID 102238346
methyl (E)-2-(C-methyl-N-propan-2-ylcarbonimidoyl)but-2-enoate
CID 123923233
methyl 2-(dimethylaminomethylidene)-3-oxobutanoate
CID 53395488
methyl (Z)-2-(furan-3-carbonyl)-4-methylpent-2-enoate
CID 101426547
methyl (Z)-4-methyl-2-(1H-pyrrole-2-carbonyl)pent-2-enoate
CID 101426555
methyl (E)-2-acetylhex-2-enoate
CID 12838651
methyl 2-(ethoxymethylidene)-3-oxobutanoate
CID 54517351
dimethyl 2-(2-methylpropylidene)butanedioate
CID 71332507
ethyl 2-[[(E)-2-acetyl-4-methylpent-2-enoyl]amino]acetate
CID 132537553
[(1E,3Z)-4-methoxycarbonyl-5-oxohexa-1,3-dienyl]-dimethylazanium
CID 2272891

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-acetyl-4-methylpent-2-enoate?
The IUPAC name of methyl (Z)-2-acetyl-4-methylpent-2-enoate (CID 23247156) is methyl (Z)-2-acetyl-4-methylpent-2-enoate.
What is the SMILES notation for methyl (Z)-2-acetyl-4-methylpent-2-enoate?
The canonical SMILES for methyl (Z)-2-acetyl-4-methylpent-2-enoate is COC(=O)/C(=C\C(C)C)C(C)=O.
What is the InChIKey of methyl (Z)-2-acetyl-4-methylpent-2-enoate?
The InChIKey is RIHXZHSTLUOADR-YVMONPNESA-N. The full InChI is InChI=1S/C9H14O3/c1-6(2)5-8(7(3)10)9(11)12-4/h5-6H,1-4H3/b8-5-.
What are the key properties of methyl (Z)-2-acetyl-4-methylpent-2-enoate?
methyl (Z)-2-acetyl-4-methylpent-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-acetyl-4-methylpent-2-enoate is sourced from PubChem (CID 23247156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).