dibutyl 2-(2-oxopropyl)propanedioate

C14H24O5 — CID 130210122

IUPACdibutyl 2-(2-oxopropyl)propanedioate
SMILESCCCCOC(=O)C(CC(C)=O)C(=O)OCCCC
InChIInChI=1S/C14H24O5/c1-4-6-8-18-13(16)12(10-11(3)15)14(17)19-9-7-5-2/h12H,4-10H2,1-3H3
InChIKeyPCJVLWVXYHRDLI-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.27
Rot. Bonds10

About dibutyl 2-(2-oxopropyl)propanedioate

dibutyl 2-(2-oxopropyl)propanedioate (PubChem CID 130210122) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is dibutyl 2-(2-oxopropyl)propanedioate.

Molecular Properties

Compound Namedibutyl 2-(2-oxopropyl)propanedioate
PubChem CID130210122
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Namedibutyl 2-(2-oxopropyl)propanedioate
SMILESCCCCOC(=O)C(CC(C)=O)C(=O)OCCCC
InChIInChI=1S/C14H24O5/c1-4-6-8-18-13(16)12(10-11(3)15)14(17)19-9-7-5-2/h12H,4-10H2,1-3H3
InChIKeyPCJVLWVXYHRDLI-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-O-butyl 3-O-propyl 2-ethylpropanedioate
CID 175092181
3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate
CID 141234628
pentyl 2-amino-4-oxopentanoate
CID 154083571
butyl 2-acetyl-3-oxobutanoate
CID 4571459
hexyl 2-amino-4-oxopentanoate
CID 87214543
butan-2-one;butyl acetate;4-methylpentan-2-one
CID 165016573
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
butyl 3-oxo-2-phosphanylbutanoate
CID 174582333
didocosyl 2-icosylpropanedioate
CID 139968255
diicosyl 2-icosylpropanedioate
CID 139968248
CID 159701402
CID 159701402

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-(2-oxopropyl)propanedioate?
The IUPAC name of dibutyl 2-(2-oxopropyl)propanedioate (CID 130210122) is dibutyl 2-(2-oxopropyl)propanedioate.
What is the SMILES notation for dibutyl 2-(2-oxopropyl)propanedioate?
The canonical SMILES for dibutyl 2-(2-oxopropyl)propanedioate is CCCCOC(=O)C(CC(C)=O)C(=O)OCCCC.
What is the InChIKey of dibutyl 2-(2-oxopropyl)propanedioate?
The InChIKey is PCJVLWVXYHRDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O5/c1-4-6-8-18-13(16)12(10-11(3)15)14(17)19-9-7-5-2/h12H,4-10H2,1-3H3.
What are the key properties of dibutyl 2-(2-oxopropyl)propanedioate?
dibutyl 2-(2-oxopropyl)propanedioate has a molecular weight of 272.34 g/mol, XLogP of 2.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-(2-oxopropyl)propanedioate is sourced from PubChem (CID 130210122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).