pentan-2-yl 3-oxobutanoate

C9H16O3 — CID 538293

IUPACpentan-2-yl 3-oxobutanoate
SMILESCCCC(C)OC(=O)CC(C)=O
InChIInChI=1S/C9H16O3/c1-4-5-8(3)12-9(11)6-7(2)10/h8H,4-6H2,1-3H3
InChIKeyWWEDSTVSBCEXAD-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.70
Rot. Bonds5

About pentan-2-yl 3-oxobutanoate

pentan-2-yl 3-oxobutanoate (PubChem CID 538293) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is pentan-2-yl 3-oxobutanoate.

Molecular Properties

Compound Namepentan-2-yl 3-oxobutanoate
PubChem CID538293
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namepentan-2-yl 3-oxobutanoate
SMILESCCCC(C)OC(=O)CC(C)=O
InChIInChI=1S/C9H16O3/c1-4-5-8(3)12-9(11)6-7(2)10/h8H,4-6H2,1-3H3
InChIKeyWWEDSTVSBCEXAD-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 3-oxobutanoate?
The IUPAC name of pentan-2-yl 3-oxobutanoate (CID 538293) is pentan-2-yl 3-oxobutanoate.
What is the SMILES notation for pentan-2-yl 3-oxobutanoate?
The canonical SMILES for pentan-2-yl 3-oxobutanoate is CCCC(C)OC(=O)CC(C)=O.
What is the InChIKey of pentan-2-yl 3-oxobutanoate?
The InChIKey is WWEDSTVSBCEXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-8(3)12-9(11)6-7(2)10/h8H,4-6H2,1-3H3.
What are the key properties of pentan-2-yl 3-oxobutanoate?
pentan-2-yl 3-oxobutanoate has a molecular weight of 172.22 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 3-oxobutanoate is sourced from PubChem (CID 538293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).