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

C13H22O5 — CID 91708631

IUPAC1-O-butyl 5-O-(3-oxobutan-2-yl) pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OC(C)C(C)=O
InChIInChI=1S/C13H22O5/c1-4-5-9-17-12(15)7-6-8-13(16)18-11(3)10(2)14/h11H,4-9H2,1-3H3
InChIKeyBUSJEQYJLDIKCC-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.02
Rot. Bonds9

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

1-O-butyl 5-O-(3-oxobutan-2-yl) pentanedioate (PubChem CID 91708631) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-O-butyl 5-O-(3-oxobutan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-butyl 5-O-(3-oxobutan-2-yl) pentanedioate
PubChem CID91708631
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name1-O-butyl 5-O-(3-oxobutan-2-yl) pentanedioate
SMILESCCCCOC(=O)CCCC(=O)OC(C)C(C)=O
InChIInChI=1S/C13H22O5/c1-4-5-9-17-12(15)7-6-8-13(16)18-11(3)10(2)14/h11H,4-9H2,1-3H3
InChIKeyBUSJEQYJLDIKCC-UHFFFAOYSA-N
XLogP2.02
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 5-O-(3-oxobutan-2-yl) pentanedioate?
The IUPAC name of 1-O-butyl 5-O-(3-oxobutan-2-yl) pentanedioate (CID 91708631) is 1-O-butyl 5-O-(3-oxobutan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-butyl 5-O-(3-oxobutan-2-yl) pentanedioate?
The canonical SMILES for 1-O-butyl 5-O-(3-oxobutan-2-yl) pentanedioate is CCCCOC(=O)CCCC(=O)OC(C)C(C)=O.
What is the InChIKey of 1-O-butyl 5-O-(3-oxobutan-2-yl) pentanedioate?
The InChIKey is BUSJEQYJLDIKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-5-9-17-12(15)7-6-8-13(16)18-11(3)10(2)14/h11H,4-9H2,1-3H3.
What are the key properties of 1-O-butyl 5-O-(3-oxobutan-2-yl) pentanedioate?
1-O-butyl 5-O-(3-oxobutan-2-yl) pentanedioate has a molecular weight of 258.31 g/mol, XLogP of 2.02, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 5-O-(3-oxobutan-2-yl) pentanedioate is sourced from PubChem (CID 91708631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).