2,2-dimethylpropanoyloxymethyl (E)-6,6-dimethyl-5-oxohept-3-enoate

C15H24O5 — CID 90394266

IUPAC2,2-dimethylpropanoyloxymethyl (E)-6,6-dimethyl-5-oxohept-3-enoate
SMILESCC(C)(C)C(=O)/C=C/CC(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C15H24O5/c1-14(2,3)11(16)8-7-9-12(17)19-10-20-13(18)15(4,5)6/h7-8H,9-10H2,1-6H3/b8-7+
InChIKeyWSDZFZHBDOABDW-BQYQJAHWSA-N
MW284.35 g/mol
LogP2.64
Rot. Bonds5

About 2,2-dimethylpropanoyloxymethyl (E)-6,6-dimethyl-5-oxohept-3-enoate

2,2-dimethylpropanoyloxymethyl (E)-6,6-dimethyl-5-oxohept-3-enoate (PubChem CID 90394266) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl (E)-6,6-dimethyl-5-oxohept-3-enoate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl (E)-6,6-dimethyl-5-oxohept-3-enoate
PubChem CID90394266
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Name2,2-dimethylpropanoyloxymethyl (E)-6,6-dimethyl-5-oxohept-3-enoate
SMILESCC(C)(C)C(=O)/C=C/CC(=O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C15H24O5/c1-14(2,3)11(16)8-7-9-12(17)19-10-20-13(18)15(4,5)6/h7-8H,9-10H2,1-6H3/b8-7+
InChIKeyWSDZFZHBDOABDW-BQYQJAHWSA-N
XLogP2.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl (E)-6,6-dimethyl-5-oxohept-3-enoate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl (E)-6,6-dimethyl-5-oxohept-3-enoate (CID 90394266) is 2,2-dimethylpropanoyloxymethyl (E)-6,6-dimethyl-5-oxohept-3-enoate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl (E)-6,6-dimethyl-5-oxohept-3-enoate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl (E)-6,6-dimethyl-5-oxohept-3-enoate is CC(C)(C)C(=O)/C=C/CC(=O)OCOC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl (E)-6,6-dimethyl-5-oxohept-3-enoate?
The InChIKey is WSDZFZHBDOABDW-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H24O5/c1-14(2,3)11(16)8-7-9-12(17)19-10-20-13(18)15(4,5)6/h7-8H,9-10H2,1-6H3/b8-7+.
What are the key properties of 2,2-dimethylpropanoyloxymethyl (E)-6,6-dimethyl-5-oxohept-3-enoate?
2,2-dimethylpropanoyloxymethyl (E)-6,6-dimethyl-5-oxohept-3-enoate has a molecular weight of 284.35 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl (E)-6,6-dimethyl-5-oxohept-3-enoate is sourced from PubChem (CID 90394266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).