ethyl 3,3,6-triacetyl-6-methyl-4-methylidene-7-oxooctanoate

C18H26O6 — CID 134853356

IUPACethyl 3,3,6-triacetyl-6-methyl-4-methylidene-7-oxooctanoate
SMILESC=C(CC(C)(C(C)=O)C(C)=O)C(CC(=O)OCC)(C(C)=O)C(C)=O
InChIInChI=1S/C18H26O6/c1-8-24-16(23)10-18(14(5)21,15(6)22)11(2)9-17(7,12(3)19)13(4)20/h2,8-10H2,1,3-7H3
InChIKeyYBGPVUKSBIEKON-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.23
Rot. Bonds10

About ethyl 3,3,6-triacetyl-6-methyl-4-methylidene-7-oxooctanoate

ethyl 3,3,6-triacetyl-6-methyl-4-methylidene-7-oxooctanoate (PubChem CID 134853356) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is ethyl 3,3,6-triacetyl-6-methyl-4-methylidene-7-oxooctanoate.

Molecular Properties

Compound Nameethyl 3,3,6-triacetyl-6-methyl-4-methylidene-7-oxooctanoate
PubChem CID134853356
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Nameethyl 3,3,6-triacetyl-6-methyl-4-methylidene-7-oxooctanoate
SMILESC=C(CC(C)(C(C)=O)C(C)=O)C(CC(=O)OCC)(C(C)=O)C(C)=O
InChIInChI=1S/C18H26O6/c1-8-24-16(23)10-18(14(5)21,15(6)22)11(2)9-17(7,12(3)19)13(4)20/h2,8-10H2,1,3-7H3
InChIKeyYBGPVUKSBIEKON-UHFFFAOYSA-N
XLogP2.23
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3,3,6-triacetyl-6-methyl-4-methylidene-7-oxooctanoate?
The IUPAC name of ethyl 3,3,6-triacetyl-6-methyl-4-methylidene-7-oxooctanoate (CID 134853356) is ethyl 3,3,6-triacetyl-6-methyl-4-methylidene-7-oxooctanoate.
What is the SMILES notation for ethyl 3,3,6-triacetyl-6-methyl-4-methylidene-7-oxooctanoate?
The canonical SMILES for ethyl 3,3,6-triacetyl-6-methyl-4-methylidene-7-oxooctanoate is C=C(CC(C)(C(C)=O)C(C)=O)C(CC(=O)OCC)(C(C)=O)C(C)=O.
What is the InChIKey of ethyl 3,3,6-triacetyl-6-methyl-4-methylidene-7-oxooctanoate?
The InChIKey is YBGPVUKSBIEKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-8-24-16(23)10-18(14(5)21,15(6)22)11(2)9-17(7,12(3)19)13(4)20/h2,8-10H2,1,3-7H3.
What are the key properties of ethyl 3,3,6-triacetyl-6-methyl-4-methylidene-7-oxooctanoate?
ethyl 3,3,6-triacetyl-6-methyl-4-methylidene-7-oxooctanoate has a molecular weight of 338.40 g/mol, XLogP of 2.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,6-triacetyl-6-methyl-4-methylidene-7-oxooctanoate is sourced from PubChem (CID 134853356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).