tert-butyl 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C15H24O4 — CID 11334677

IUPACtert-butyl 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)/C(C)=C/C1C(C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C15H24O4/c1-9(12(16)18-7)8-10-11(15(10,5)6)13(17)19-14(2,3)4/h8,10-11H,1-7H3/b9-8+
InChIKeyMBCXYYAZNQUCRV-CMDGGOBGSA-N
MW268.35 g/mol
LogP2.72
Rot. Bonds3

About tert-butyl 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

tert-butyl 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 11334677) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is tert-butyl 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID11334677
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Nametert-butyl 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCOC(=O)/C(C)=C/C1C(C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C15H24O4/c1-9(12(16)18-7)8-10-11(15(10,5)6)13(17)19-14(2,3)4/h8,10-11H,1-7H3/b9-8+
InChIKeyMBCXYYAZNQUCRV-CMDGGOBGSA-N
XLogP2.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of tert-butyl 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 11334677) is tert-butyl 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is COC(=O)/C(C)=C/C1C(C(=O)OC(C)(C)C)C1(C)C.
What is the InChIKey of tert-butyl 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is MBCXYYAZNQUCRV-CMDGGOBGSA-N. The full InChI is InChI=1S/C15H24O4/c1-9(12(16)18-7)8-10-11(15(10,5)6)13(17)19-14(2,3)4/h8,10-11H,1-7H3/b9-8+.
What are the key properties of tert-butyl 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
tert-butyl 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 268.35 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 11334677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).