acetyl but-3-ynoate

C6H6O3 — CID 87155884

IUPACacetyl but-3-ynoate
SMILESC#CCC(=O)OC(C)=O
InChIInChI=1S/C6H6O3/c1-3-4-6(8)9-5(2)7/h1H,4H2,2H3
InChIKeyPMRWAACERUMPFZ-UHFFFAOYSA-N
MW126.11 g/mol
LogP0.10
Rot. Bonds1

About acetyl but-3-ynoate

acetyl but-3-ynoate (PubChem CID 87155884) has the molecular formula C6H6O3 and a molecular weight of 126.11 g/mol. Its IUPAC name is acetyl but-3-ynoate.

Molecular Properties

Compound Nameacetyl but-3-ynoate
PubChem CID87155884
Molecular FormulaC6H6O3
Molecular Weight126.11 g/mol
Exact Mass126.03
IUPAC Nameacetyl but-3-ynoate
SMILESC#CCC(=O)OC(C)=O
InChIInChI=1S/C6H6O3/c1-3-4-6(8)9-5(2)7/h1H,4H2,2H3
InChIKeyPMRWAACERUMPFZ-UHFFFAOYSA-N
XLogP0.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.11
LogP ≤ 50.10
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

1-O-acetyl 3-O-(3-acetyloxy-3-oxopropanoyl) propanedioate
CID 87700479
acetyl propanoate;copper
CID 174868474
acetyl propanoate;cobalt
CID 88660334
sodium;diacetyl butanedioate;hydride
CID 173377512
acetyl 2-aminoacetate
CID 13153876
acetic acid;acetyl 2-aminoacetate
CID 88749105
CID 173079195
CID 173079195
acetic acid;but-3-ynoic acid
CID 175701054
acetyl acetate;chromium(2+)
CID 19978523
acetyl acetate;hydrochloride
CID 87138027
CID 160689228
CID 160689228
acetyl 2-ethoxyacetate
CID 57009984

Frequently Asked Questions

What is the IUPAC name of acetyl but-3-ynoate?
The IUPAC name of acetyl but-3-ynoate (CID 87155884) is acetyl but-3-ynoate.
What is the SMILES notation for acetyl but-3-ynoate?
The canonical SMILES for acetyl but-3-ynoate is C#CCC(=O)OC(C)=O.
What is the InChIKey of acetyl but-3-ynoate?
The InChIKey is PMRWAACERUMPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3/c1-3-4-6(8)9-5(2)7/h1H,4H2,2H3.
What are the key properties of acetyl but-3-ynoate?
acetyl but-3-ynoate has a molecular weight of 126.11 g/mol, XLogP of 0.10, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl but-3-ynoate is sourced from PubChem (CID 87155884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).