ethyl 2,5-diacetyl-2,5-dimethyl-4-methylidene-6-oxoheptanoate

C16H24O5 — CID 134853304

IUPACethyl 2,5-diacetyl-2,5-dimethyl-4-methylidene-6-oxoheptanoate
SMILESC=C(CC(C)(C(C)=O)C(=O)OCC)C(C)(C(C)=O)C(C)=O
InChIInChI=1S/C16H24O5/c1-8-21-14(20)15(6,11(3)17)9-10(2)16(7,12(4)18)13(5)19/h2,8-9H2,1,3-7H3
InChIKeyBGQZNYXQPZZAEH-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.28
Rot. Bonds8

About ethyl 2,5-diacetyl-2,5-dimethyl-4-methylidene-6-oxoheptanoate

ethyl 2,5-diacetyl-2,5-dimethyl-4-methylidene-6-oxoheptanoate (PubChem CID 134853304) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is ethyl 2,5-diacetyl-2,5-dimethyl-4-methylidene-6-oxoheptanoate.

Molecular Properties

Compound Nameethyl 2,5-diacetyl-2,5-dimethyl-4-methylidene-6-oxoheptanoate
PubChem CID134853304
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Nameethyl 2,5-diacetyl-2,5-dimethyl-4-methylidene-6-oxoheptanoate
SMILESC=C(CC(C)(C(C)=O)C(=O)OCC)C(C)(C(C)=O)C(C)=O
InChIInChI=1S/C16H24O5/c1-8-21-14(20)15(6,11(3)17)9-10(2)16(7,12(4)18)13(5)19/h2,8-9H2,1,3-7H3
InChIKeyBGQZNYXQPZZAEH-UHFFFAOYSA-N
XLogP2.28
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-diacetyl-2,5-dimethyl-4-methylidene-6-oxoheptanoate?
The IUPAC name of ethyl 2,5-diacetyl-2,5-dimethyl-4-methylidene-6-oxoheptanoate (CID 134853304) is ethyl 2,5-diacetyl-2,5-dimethyl-4-methylidene-6-oxoheptanoate.
What is the SMILES notation for ethyl 2,5-diacetyl-2,5-dimethyl-4-methylidene-6-oxoheptanoate?
The canonical SMILES for ethyl 2,5-diacetyl-2,5-dimethyl-4-methylidene-6-oxoheptanoate is C=C(CC(C)(C(C)=O)C(=O)OCC)C(C)(C(C)=O)C(C)=O.
What is the InChIKey of ethyl 2,5-diacetyl-2,5-dimethyl-4-methylidene-6-oxoheptanoate?
The InChIKey is BGQZNYXQPZZAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-8-21-14(20)15(6,11(3)17)9-10(2)16(7,12(4)18)13(5)19/h2,8-9H2,1,3-7H3.
What are the key properties of ethyl 2,5-diacetyl-2,5-dimethyl-4-methylidene-6-oxoheptanoate?
ethyl 2,5-diacetyl-2,5-dimethyl-4-methylidene-6-oxoheptanoate has a molecular weight of 296.36 g/mol, XLogP of 2.28, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-diacetyl-2,5-dimethyl-4-methylidene-6-oxoheptanoate is sourced from PubChem (CID 134853304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).