pent-1-ynyl 3-oxobutanoate

C9H12O3 — CID 174922312

IUPACpent-1-ynyl 3-oxobutanoate
SMILESCCCC#COC(=O)CC(C)=O
InChIInChI=1S/C9H12O3/c1-3-4-5-6-12-9(11)7-8(2)10/h3-4,7H2,1-2H3
InChIKeyQCQNMMIQCZYXPP-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.27
Rot. Bonds3

About pent-1-ynyl 3-oxobutanoate

pent-1-ynyl 3-oxobutanoate (PubChem CID 174922312) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is pent-1-ynyl 3-oxobutanoate.

Molecular Properties

Compound Namepent-1-ynyl 3-oxobutanoate
PubChem CID174922312
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namepent-1-ynyl 3-oxobutanoate
SMILESCCCC#COC(=O)CC(C)=O
InChIInChI=1S/C9H12O3/c1-3-4-5-6-12-9(11)7-8(2)10/h3-4,7H2,1-2H3
InChIKeyQCQNMMIQCZYXPP-UHFFFAOYSA-N
XLogP1.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.27
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

3-oxobutanoyl 3-oxobutanoate
CID 18751461
non-5-yn-2-one
CID 14901661
oct-2-ynyl 3-oxobutanoate
CID 10330750
alumane;butan-1-ol;methyl 3-oxobutanoate
CID 174784278
1-hydroxybutyl 3-oxobutanoate
CID 19891073
3-octadeca-1,3-diynoxy-3-oxopropanoic acid
CID 87691158
CID 172760784
CID 172760784
3-oxobutanoyl dodecanoate
CID 154312748
silver ethyl 3-oxobutanoate
CID 158624543
Tris(ethylacetoacetato)aluminium
CID 6333145
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
chromium(2+);ethyl 3-oxobutanoate
CID 19859999

Frequently Asked Questions

What is the IUPAC name of pent-1-ynyl 3-oxobutanoate?
The IUPAC name of pent-1-ynyl 3-oxobutanoate (CID 174922312) is pent-1-ynyl 3-oxobutanoate.
What is the SMILES notation for pent-1-ynyl 3-oxobutanoate?
The canonical SMILES for pent-1-ynyl 3-oxobutanoate is CCCC#COC(=O)CC(C)=O.
What is the InChIKey of pent-1-ynyl 3-oxobutanoate?
The InChIKey is QCQNMMIQCZYXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-3-4-5-6-12-9(11)7-8(2)10/h3-4,7H2,1-2H3.
What are the key properties of pent-1-ynyl 3-oxobutanoate?
pent-1-ynyl 3-oxobutanoate has a molecular weight of 168.19 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-1-ynyl 3-oxobutanoate is sourced from PubChem (CID 174922312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).