5-O-(3-oxobutan-2-yl) 1-O-propyl pentanedioate

C12H20O5 — CID 91708329

IUPAC5-O-(3-oxobutan-2-yl) 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OC(C)C(C)=O
InChIInChI=1S/C12H20O5/c1-4-8-16-11(14)6-5-7-12(15)17-10(3)9(2)13/h10H,4-8H2,1-3H3
InChIKeyHXZOSLZHGCBBTQ-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.63
Rot. Bonds8

About 5-O-(3-oxobutan-2-yl) 1-O-propyl pentanedioate

5-O-(3-oxobutan-2-yl) 1-O-propyl pentanedioate (PubChem CID 91708329) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 5-O-(3-oxobutan-2-yl) 1-O-propyl pentanedioate.

Molecular Properties

Compound Name5-O-(3-oxobutan-2-yl) 1-O-propyl pentanedioate
PubChem CID91708329
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name5-O-(3-oxobutan-2-yl) 1-O-propyl pentanedioate
SMILESCCCOC(=O)CCCC(=O)OC(C)C(C)=O
InChIInChI=1S/C12H20O5/c1-4-8-16-11(14)6-5-7-12(15)17-10(3)9(2)13/h10H,4-8H2,1-3H3
InChIKeyHXZOSLZHGCBBTQ-UHFFFAOYSA-N
XLogP1.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-O-(3-oxobutan-2-yl) 1-O-propyl pentanedioate?
The IUPAC name of 5-O-(3-oxobutan-2-yl) 1-O-propyl pentanedioate (CID 91708329) is 5-O-(3-oxobutan-2-yl) 1-O-propyl pentanedioate.
What is the SMILES notation for 5-O-(3-oxobutan-2-yl) 1-O-propyl pentanedioate?
The canonical SMILES for 5-O-(3-oxobutan-2-yl) 1-O-propyl pentanedioate is CCCOC(=O)CCCC(=O)OC(C)C(C)=O.
What is the InChIKey of 5-O-(3-oxobutan-2-yl) 1-O-propyl pentanedioate?
The InChIKey is HXZOSLZHGCBBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-8-16-11(14)6-5-7-12(15)17-10(3)9(2)13/h10H,4-8H2,1-3H3.
What are the key properties of 5-O-(3-oxobutan-2-yl) 1-O-propyl pentanedioate?
5-O-(3-oxobutan-2-yl) 1-O-propyl pentanedioate has a molecular weight of 244.29 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3-oxobutan-2-yl) 1-O-propyl pentanedioate is sourced from PubChem (CID 91708329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).