propyl 2-oxo-3,3-dipropylhexanoate

C15H28O3 — CID 175408808

IUPACpropyl 2-oxo-3,3-dipropylhexanoate
SMILESCCCOC(=O)C(=O)C(CCC)(CCC)CCC
InChIInChI=1S/C15H28O3/c1-5-9-15(10-6-2,11-7-3)13(16)14(17)18-12-8-4/h5-12H2,1-4H3
InChIKeyLOTAIOXXOCGQTO-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.90
Rot. Bonds10

About propyl 2-oxo-3,3-dipropylhexanoate

propyl 2-oxo-3,3-dipropylhexanoate (PubChem CID 175408808) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is propyl 2-oxo-3,3-dipropylhexanoate.

Molecular Properties

Compound Namepropyl 2-oxo-3,3-dipropylhexanoate
PubChem CID175408808
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Namepropyl 2-oxo-3,3-dipropylhexanoate
SMILESCCCOC(=O)C(=O)C(CCC)(CCC)CCC
InChIInChI=1S/C15H28O3/c1-5-9-15(10-6-2,11-7-3)13(16)14(17)18-12-8-4/h5-12H2,1-4H3
InChIKeyLOTAIOXXOCGQTO-UHFFFAOYSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propyl 2-oxo-3,3-dipropylhexanoate?
The IUPAC name of propyl 2-oxo-3,3-dipropylhexanoate (CID 175408808) is propyl 2-oxo-3,3-dipropylhexanoate.
What is the SMILES notation for propyl 2-oxo-3,3-dipropylhexanoate?
The canonical SMILES for propyl 2-oxo-3,3-dipropylhexanoate is CCCOC(=O)C(=O)C(CCC)(CCC)CCC.
What is the InChIKey of propyl 2-oxo-3,3-dipropylhexanoate?
The InChIKey is LOTAIOXXOCGQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-5-9-15(10-6-2,11-7-3)13(16)14(17)18-12-8-4/h5-12H2,1-4H3.
What are the key properties of propyl 2-oxo-3,3-dipropylhexanoate?
propyl 2-oxo-3,3-dipropylhexanoate has a molecular weight of 256.39 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-oxo-3,3-dipropylhexanoate is sourced from PubChem (CID 175408808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).