pent-3-enyl 3-oxobutanoate

C9H14O3 — CID 54469402

IUPACpent-3-enyl 3-oxobutanoate
SMILESCC=CCCOC(=O)CC(C)=O
InChIInChI=1S/C9H14O3/c1-3-4-5-6-12-9(11)7-8(2)10/h3-4H,5-7H2,1-2H3
InChIKeyZGWXJRBRGAEMNE-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.47
Rot. Bonds5

About pent-3-enyl 3-oxobutanoate

pent-3-enyl 3-oxobutanoate (PubChem CID 54469402) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is pent-3-enyl 3-oxobutanoate.

Molecular Properties

Compound Namepent-3-enyl 3-oxobutanoate
PubChem CID54469402
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namepent-3-enyl 3-oxobutanoate
SMILESCC=CCCOC(=O)CC(C)=O
InChIInChI=1S/C9H14O3/c1-3-4-5-6-12-9(11)7-8(2)10/h3-4H,5-7H2,1-2H3
InChIKeyZGWXJRBRGAEMNE-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(E)-hex-3-enyl] 3-oxobutanoate
CID 6365957
[(E)-pent-3-enyl] (E)-hex-4-enoate
CID 155647777
pent-3-enyl acetate
CID 54089070
[(E)-pent-3-enyl] (E)-undec-9-enoate
CID 155355570
4-methylhex-4-enyl 3-oxobutanoate
CID 141218480
pent-3-enyl (E)-dodec-10-enoate
CID 155355573
pent-3-enyl hydrogen carbonate
CID 54464820
3-[(E)-but-2-enoyl]oxypropyl 3-oxobutanoate
CID 21253649
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
bis(hex-3-enyl) propanedioate
CID 54313444
[(Z)-pent-3-enyl] N-ethylcarbamate
CID 170200580
3-oxopent-4-enyl 3-oxobutanoate
CID 151844428

Frequently Asked Questions

What is the IUPAC name of pent-3-enyl 3-oxobutanoate?
The IUPAC name of pent-3-enyl 3-oxobutanoate (CID 54469402) is pent-3-enyl 3-oxobutanoate.
What is the SMILES notation for pent-3-enyl 3-oxobutanoate?
The canonical SMILES for pent-3-enyl 3-oxobutanoate is CC=CCCOC(=O)CC(C)=O.
What is the InChIKey of pent-3-enyl 3-oxobutanoate?
The InChIKey is ZGWXJRBRGAEMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-4-5-6-12-9(11)7-8(2)10/h3-4H,5-7H2,1-2H3.
What are the key properties of pent-3-enyl 3-oxobutanoate?
pent-3-enyl 3-oxobutanoate has a molecular weight of 170.21 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pent-3-enyl 3-oxobutanoate is sourced from PubChem (CID 54469402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).