2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate

C13H24O4 — CID 58639758

IUPAC2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate
SMILESCCC(=O)CC(C)(C)OC(C)(C)OC(=O)CC
InChIInChI=1S/C13H24O4/c1-7-10(14)9-12(3,4)17-13(5,6)16-11(15)8-2/h7-9H2,1-6H3
InChIKeyGPXZQCODRAFCSX-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.84
Rot. Bonds7

About 2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate

2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate (PubChem CID 58639758) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate.

Molecular Properties

Compound Name2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate
PubChem CID58639758
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate
SMILESCCC(=O)CC(C)(C)OC(C)(C)OC(=O)CC
InChIInChI=1S/C13H24O4/c1-7-10(14)9-12(3,4)17-13(5,6)16-11(15)8-2/h7-9H2,1-6H3
InChIKeyGPXZQCODRAFCSX-UHFFFAOYSA-N
XLogP2.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate?
The IUPAC name of 2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate (CID 58639758) is 2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate.
What is the SMILES notation for 2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate?
The canonical SMILES for 2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate is CCC(=O)CC(C)(C)OC(C)(C)OC(=O)CC.
What is the InChIKey of 2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate?
The InChIKey is GPXZQCODRAFCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-7-10(14)9-12(3,4)17-13(5,6)16-11(15)8-2/h7-9H2,1-6H3.
What are the key properties of 2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate?
2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate has a molecular weight of 244.33 g/mol, XLogP of 2.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-oxohexan-2-yl)oxypropan-2-yl propanoate is sourced from PubChem (CID 58639758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).