butyl 2-butanoyl-2-hydroxy-4-oxoheptanoate

C15H26O5 — CID 87455397

IUPACbutyl 2-butanoyl-2-hydroxy-4-oxoheptanoate
SMILESCCCCOC(=O)C(O)(CC(=O)CCC)C(=O)CCC
InChIInChI=1S/C15H26O5/c1-4-7-10-20-14(18)15(19,13(17)9-6-3)11-12(16)8-5-2/h19H,4-11H2,1-3H3
InChIKeyACFHDSRIKGFUSB-UHFFFAOYSA-N
MW286.37 g/mol
LogP2.19
Rot. Bonds11

About butyl 2-butanoyl-2-hydroxy-4-oxoheptanoate

butyl 2-butanoyl-2-hydroxy-4-oxoheptanoate (PubChem CID 87455397) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is butyl 2-butanoyl-2-hydroxy-4-oxoheptanoate.

Molecular Properties

Compound Namebutyl 2-butanoyl-2-hydroxy-4-oxoheptanoate
PubChem CID87455397
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Namebutyl 2-butanoyl-2-hydroxy-4-oxoheptanoate
SMILESCCCCOC(=O)C(O)(CC(=O)CCC)C(=O)CCC
InChIInChI=1S/C15H26O5/c1-4-7-10-20-14(18)15(19,13(17)9-6-3)11-12(16)8-5-2/h19H,4-11H2,1-3H3
InChIKeyACFHDSRIKGFUSB-UHFFFAOYSA-N
XLogP2.19
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 52.19
H-Bond Donors ≤ 51
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-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 156762113
butyl 3-amino-2-hydroxy-2-methylpropanoate
CID 66172031
butyl (2S)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 11117391
tributyl 2-hydroxy-4-oxobut-3-ene-1,2,3-tricarboxylate
CID 141165688
1-O-butyl 3-O-nonyl 2,2-dimethylpropanedioate
CID 91699199
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
butyl 3-amino-2-carbamoyl-2-hydroxy-3-oxopropanoate
CID 175015726
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
1-O-butyl 3-O-ethyl 2-hydroxy-2-(1,1,2,2,2-pentafluoroethyl)propanedioate
CID 156762079
butyl 2,2,2-tris(sulfanyl)acetate
CID 118063051
butyl 2-formyl-2-hydroxy-3-oxopropanoate
CID 141213420
1-O-butyl 3-O-ethyl 2,2-diethylpropanedioate
CID 119025395

Frequently Asked Questions

What is the IUPAC name of butyl 2-butanoyl-2-hydroxy-4-oxoheptanoate?
The IUPAC name of butyl 2-butanoyl-2-hydroxy-4-oxoheptanoate (CID 87455397) is butyl 2-butanoyl-2-hydroxy-4-oxoheptanoate.
What is the SMILES notation for butyl 2-butanoyl-2-hydroxy-4-oxoheptanoate?
The canonical SMILES for butyl 2-butanoyl-2-hydroxy-4-oxoheptanoate is CCCCOC(=O)C(O)(CC(=O)CCC)C(=O)CCC.
What is the InChIKey of butyl 2-butanoyl-2-hydroxy-4-oxoheptanoate?
The InChIKey is ACFHDSRIKGFUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-4-7-10-20-14(18)15(19,13(17)9-6-3)11-12(16)8-5-2/h19H,4-11H2,1-3H3.
What are the key properties of butyl 2-butanoyl-2-hydroxy-4-oxoheptanoate?
butyl 2-butanoyl-2-hydroxy-4-oxoheptanoate has a molecular weight of 286.37 g/mol, XLogP of 2.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-butanoyl-2-hydroxy-4-oxoheptanoate is sourced from PubChem (CID 87455397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).