methyl 2-acetylpent-4-ynoate

C8H10O3 — CID 10725563

IUPACmethyl 2-acetylpent-4-ynoate
SMILESC#CCC(C(C)=O)C(=O)OC
InChIInChI=1S/C8H10O3/c1-4-5-7(6(2)9)8(10)11-3/h1,7H,5H2,2-3H3
InChIKeyYJEMKJWWQWGHCA-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.39
Rot. Bonds3

About methyl 2-acetylpent-4-ynoate

methyl 2-acetylpent-4-ynoate (PubChem CID 10725563) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is methyl 2-acetylpent-4-ynoate.

Molecular Properties

Compound Namemethyl 2-acetylpent-4-ynoate
PubChem CID10725563
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Namemethyl 2-acetylpent-4-ynoate
SMILESC#CCC(C(C)=O)C(=O)OC
InChIInChI=1S/C8H10O3/c1-4-5-7(6(2)9)8(10)11-3/h1,7H,5H2,2-3H3
InChIKeyYJEMKJWWQWGHCA-UHFFFAOYSA-N
XLogP0.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2R,4R)-2,4-diacetylpentanedioate
CID 131845070
4-O-methyl 1-O-prop-2-ynyl 2-acetylbutanedioate
CID 10751006
methyl 2-acetyl-4-cyclobutyl-4-oxobutanoate
CID 165483450
methyl 2-benzyl-3-oxobutanoate
CID 10679785
methyl 2-acetyl-5,5-dimethylhexanoate
CID 18370318
2-prop-1-en-2-ylpent-4-ynoic acid
CID 22614004
S-(2-acetamidoethyl) 2-acetylpent-4-ynethioate
CID 102430984
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
methyl 2-acetyloctadecanoate
CID 88766742
diethyl 2,7-diacetyloct-4-ynedioate
CID 19777474
dimethyl 2-(4-chlorobut-2-ynyl)propanedioate
CID 125471792
methyl (2S)-2-cyclohexylpent-4-ynoate
CID 58939028

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetylpent-4-ynoate?
The IUPAC name of methyl 2-acetylpent-4-ynoate (CID 10725563) is methyl 2-acetylpent-4-ynoate.
What is the SMILES notation for methyl 2-acetylpent-4-ynoate?
The canonical SMILES for methyl 2-acetylpent-4-ynoate is C#CCC(C(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-acetylpent-4-ynoate?
The InChIKey is YJEMKJWWQWGHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-4-5-7(6(2)9)8(10)11-3/h1,7H,5H2,2-3H3.
What are the key properties of methyl 2-acetylpent-4-ynoate?
methyl 2-acetylpent-4-ynoate has a molecular weight of 154.16 g/mol, XLogP of 0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetylpent-4-ynoate is sourced from PubChem (CID 10725563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).