ethyl 2-acetyl-5-oxo-2-(3-oxobutyl)hexanoate

C14H22O5 — CID 59379795

IUPACethyl 2-acetyl-5-oxo-2-(3-oxobutyl)hexanoate
SMILESCCOC(=O)C(CCC(C)=O)(CCC(C)=O)C(C)=O
InChIInChI=1S/C14H22O5/c1-5-19-13(18)14(12(4)17,8-6-10(2)15)9-7-11(3)16/h5-9H2,1-4H3
InChIKeyYYSNCZIFHHUSCJ-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.86
Rot. Bonds9

About ethyl 2-acetyl-5-oxo-2-(3-oxobutyl)hexanoate

ethyl 2-acetyl-5-oxo-2-(3-oxobutyl)hexanoate (PubChem CID 59379795) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl 2-acetyl-5-oxo-2-(3-oxobutyl)hexanoate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-oxo-2-(3-oxobutyl)hexanoate
PubChem CID59379795
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameethyl 2-acetyl-5-oxo-2-(3-oxobutyl)hexanoate
SMILESCCOC(=O)C(CCC(C)=O)(CCC(C)=O)C(C)=O
InChIInChI=1S/C14H22O5/c1-5-19-13(18)14(12(4)17,8-6-10(2)15)9-7-11(3)16/h5-9H2,1-4H3
InChIKeyYYSNCZIFHHUSCJ-UHFFFAOYSA-N
XLogP1.86
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 69000
CID 69000
CID 73915
CID 73915
CID 2776071
CID 2776071
CID 103616
CID 103616
CID 540019
CID 540019
CID 371775
CID 371775
CID 2776054
CID 2776054
CID 142014
CID 142014
CID 10607544
CID 10607544
CID 301504
CID 301504
CID 12522245
CID 12522245
CID 163073103
CID 163073103

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-5-oxo-2-(3-oxobutyl)hexanoate?
The IUPAC name of ethyl 2-acetyl-5-oxo-2-(3-oxobutyl)hexanoate (CID 59379795) is ethyl 2-acetyl-5-oxo-2-(3-oxobutyl)hexanoate.
What is the SMILES notation for ethyl 2-acetyl-5-oxo-2-(3-oxobutyl)hexanoate?
The canonical SMILES for ethyl 2-acetyl-5-oxo-2-(3-oxobutyl)hexanoate is CCOC(=O)C(CCC(C)=O)(CCC(C)=O)C(C)=O.
What is the InChIKey of ethyl 2-acetyl-5-oxo-2-(3-oxobutyl)hexanoate?
The InChIKey is YYSNCZIFHHUSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-5-19-13(18)14(12(4)17,8-6-10(2)15)9-7-11(3)16/h5-9H2,1-4H3.
What are the key properties of ethyl 2-acetyl-5-oxo-2-(3-oxobutyl)hexanoate?
ethyl 2-acetyl-5-oxo-2-(3-oxobutyl)hexanoate has a molecular weight of 270.32 g/mol, XLogP of 1.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-oxo-2-(3-oxobutyl)hexanoate is sourced from PubChem (CID 59379795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).