4-oxobutan-2-yl pentanoate

C9H16O3 — CID 88537398

IUPAC4-oxobutan-2-yl pentanoate
SMILESCCCCC(=O)OC(C)CC=O
InChIInChI=1S/C9H16O3/c1-3-4-5-9(11)12-8(2)6-7-10/h7-8H,3-6H2,1-2H3
InChIKeyABKGZBWGRSSJPC-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.70
Rot. Bonds6

About 4-oxobutan-2-yl pentanoate

4-oxobutan-2-yl pentanoate (PubChem CID 88537398) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4-oxobutan-2-yl pentanoate.

Molecular Properties

Compound Name4-oxobutan-2-yl pentanoate
PubChem CID88537398
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4-oxobutan-2-yl pentanoate
SMILESCCCCC(=O)OC(C)CC=O
InChIInChI=1S/C9H16O3/c1-3-4-5-9(11)12-8(2)6-7-10/h7-8H,3-6H2,1-2H3
InChIKeyABKGZBWGRSSJPC-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
1-oxohexadecan-3-yl tetradecanoate
CID 54377556
1-oxotridecan-3-yl heptadecanoate
CID 54507993
1-oxopentadecan-3-yl octadecanoate
CID 54081284
1-oxotetradecan-3-yl tetradecanoate
CID 19756105
3-hydroxybutan-2-yl pentanoate
CID 19808005
octatriacontan-2-yl dodecanoate
CID 174214599
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
1-hydroxypropan-2-yl henicosanoate
CID 102118706
1-hydroxypropan-2-yl octadecanoate
CID 19818079

Frequently Asked Questions

What is the IUPAC name of 4-oxobutan-2-yl pentanoate?
The IUPAC name of 4-oxobutan-2-yl pentanoate (CID 88537398) is 4-oxobutan-2-yl pentanoate.
What is the SMILES notation for 4-oxobutan-2-yl pentanoate?
The canonical SMILES for 4-oxobutan-2-yl pentanoate is CCCCC(=O)OC(C)CC=O.
What is the InChIKey of 4-oxobutan-2-yl pentanoate?
The InChIKey is ABKGZBWGRSSJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-5-9(11)12-8(2)6-7-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-oxobutan-2-yl pentanoate?
4-oxobutan-2-yl pentanoate has a molecular weight of 172.22 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxobutan-2-yl pentanoate is sourced from PubChem (CID 88537398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).