propyl but-2-ynoate

C7H10O2 — CID 22481182

IUPACpropyl but-2-ynoate
SMILESCC#CC(=O)OCCC
InChIInChI=1S/C7H10O2/c1-3-5-7(8)9-6-4-2/h4,6H2,1-2H3
InChIKeyRRIHTUZFXYJIHT-UHFFFAOYSA-N
MW126.15 g/mol
LogP0.96
Rot. Bonds2

About propyl but-2-ynoate

propyl but-2-ynoate (PubChem CID 22481182) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is propyl but-2-ynoate.

Molecular Properties

Compound Namepropyl but-2-ynoate
PubChem CID22481182
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Namepropyl but-2-ynoate
SMILESCC#CC(=O)OCCC
InChIInChI=1S/C7H10O2/c1-3-5-7(8)9-6-4-2/h4,6H2,1-2H3
InChIKeyRRIHTUZFXYJIHT-UHFFFAOYSA-N
XLogP0.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

propyl 5-iodophosphanyloxypent-2-ynoate
CID 162431759
propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
1-O-methyl 4-O-pentyl but-2-ynedioate
CID 87458467
4-O-[6-[4-[6-[4-[6-[4-[6-[4-[6-(4-ethoxy-4-oxobut-2-ynoyl)oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexoxy]-4-oxobut-2-ynoyl]oxyhexyl] 1-O-ethyl but-2-ynedioate
CID 132916282
1-O-methyl 4-O-nonyl but-2-ynedioate
CID 87458511
propyl carbamate;dihydrochloride
CID 87576214
propyl acetate;hydrate
CID 122690555
[(2E,4E)-hexa-2,4-dienyl] but-2-ynoate
CID 12715034
propyl 2-chloro-3-hydroxypentanoate
CID 23372234
CID 175808043
CID 175808043
propyl N-(diaminomethylidene)carbamate
CID 154200308

Frequently Asked Questions

What is the IUPAC name of propyl but-2-ynoate?
The IUPAC name of propyl but-2-ynoate (CID 22481182) is propyl but-2-ynoate.
What is the SMILES notation for propyl but-2-ynoate?
The canonical SMILES for propyl but-2-ynoate is CC#CC(=O)OCCC.
What is the InChIKey of propyl but-2-ynoate?
The InChIKey is RRIHTUZFXYJIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-3-5-7(8)9-6-4-2/h4,6H2,1-2H3.
What are the key properties of propyl but-2-ynoate?
propyl but-2-ynoate has a molecular weight of 126.15 g/mol, XLogP of 0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl but-2-ynoate is sourced from PubChem (CID 22481182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).