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

C14H24O5 — CID 91708697

IUPAC5-O-(3-oxobutan-2-yl) 1-O-pentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)OC(C)C(C)=O
InChIInChI=1S/C14H24O5/c1-4-5-6-10-18-13(16)8-7-9-14(17)19-12(3)11(2)15/h12H,4-10H2,1-3H3
InChIKeyKHFSUSIUPQHJBH-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.41
Rot. Bonds10

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

5-O-(3-oxobutan-2-yl) 1-O-pentyl pentanedioate (PubChem CID 91708697) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is 5-O-(3-oxobutan-2-yl) 1-O-pentyl pentanedioate.

Molecular Properties

Compound Name5-O-(3-oxobutan-2-yl) 1-O-pentyl pentanedioate
PubChem CID91708697
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Name5-O-(3-oxobutan-2-yl) 1-O-pentyl pentanedioate
SMILESCCCCCOC(=O)CCCC(=O)OC(C)C(C)=O
InChIInChI=1S/C14H24O5/c1-4-5-6-10-18-13(16)8-7-9-14(17)19-12(3)11(2)15/h12H,4-10H2,1-3H3
InChIKeyKHFSUSIUPQHJBH-UHFFFAOYSA-N
XLogP2.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.41
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 5-O-(3-oxobutan-2-yl) 1-O-pentyl pentanedioate?
The IUPAC name of 5-O-(3-oxobutan-2-yl) 1-O-pentyl pentanedioate (CID 91708697) is 5-O-(3-oxobutan-2-yl) 1-O-pentyl pentanedioate.
What is the SMILES notation for 5-O-(3-oxobutan-2-yl) 1-O-pentyl pentanedioate?
The canonical SMILES for 5-O-(3-oxobutan-2-yl) 1-O-pentyl pentanedioate is CCCCCOC(=O)CCCC(=O)OC(C)C(C)=O.
What is the InChIKey of 5-O-(3-oxobutan-2-yl) 1-O-pentyl pentanedioate?
The InChIKey is KHFSUSIUPQHJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-4-5-6-10-18-13(16)8-7-9-14(17)19-12(3)11(2)15/h12H,4-10H2,1-3H3.
What are the key properties of 5-O-(3-oxobutan-2-yl) 1-O-pentyl pentanedioate?
5-O-(3-oxobutan-2-yl) 1-O-pentyl pentanedioate has a molecular weight of 272.34 g/mol, XLogP of 2.41, 10 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-pentyl pentanedioate is sourced from PubChem (CID 91708697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).