butyl 2-(1-benzoylcyclopropyl)-2-oxoacetate

C16H18O4 — CID 11737411

IUPACbutyl 2-(1-benzoylcyclopropyl)-2-oxoacetate
SMILESCCCCOC(=O)C(=O)C1(C(=O)c2ccccc2)CC1
InChIInChI=1S/C16H18O4/c1-2-3-11-20-15(19)14(18)16(9-10-16)13(17)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKeyDYMBLCBELOYTIQ-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.56
Rot. Bonds7

About butyl 2-(1-benzoylcyclopropyl)-2-oxoacetate

butyl 2-(1-benzoylcyclopropyl)-2-oxoacetate (PubChem CID 11737411) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is butyl 2-(1-benzoylcyclopropyl)-2-oxoacetate.

Molecular Properties

Compound Namebutyl 2-(1-benzoylcyclopropyl)-2-oxoacetate
PubChem CID11737411
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Namebutyl 2-(1-benzoylcyclopropyl)-2-oxoacetate
SMILESCCCCOC(=O)C(=O)C1(C(=O)c2ccccc2)CC1
InChIInChI=1S/C16H18O4/c1-2-3-11-20-15(19)14(18)16(9-10-16)13(17)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKeyDYMBLCBELOYTIQ-UHFFFAOYSA-N
XLogP2.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-(1-benzoylcyclopropyl)-2-oxoacetate?
The IUPAC name of butyl 2-(1-benzoylcyclopropyl)-2-oxoacetate (CID 11737411) is butyl 2-(1-benzoylcyclopropyl)-2-oxoacetate.
What is the SMILES notation for butyl 2-(1-benzoylcyclopropyl)-2-oxoacetate?
The canonical SMILES for butyl 2-(1-benzoylcyclopropyl)-2-oxoacetate is CCCCOC(=O)C(=O)C1(C(=O)c2ccccc2)CC1.
What is the InChIKey of butyl 2-(1-benzoylcyclopropyl)-2-oxoacetate?
The InChIKey is DYMBLCBELOYTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-2-3-11-20-15(19)14(18)16(9-10-16)13(17)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3.
What are the key properties of butyl 2-(1-benzoylcyclopropyl)-2-oxoacetate?
butyl 2-(1-benzoylcyclopropyl)-2-oxoacetate has a molecular weight of 274.32 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(1-benzoylcyclopropyl)-2-oxoacetate is sourced from PubChem (CID 11737411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).