ethyl 7-(2,2-dimethylpropanoyloxy)-2-methylideneheptanoate

C15H26O4 — CID 10563988

IUPACethyl 7-(2,2-dimethylpropanoyloxy)-2-methylideneheptanoate
SMILESC=C(CCCCCOC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C15H26O4/c1-6-18-13(16)12(2)10-8-7-9-11-19-14(17)15(3,4)5/h2,6-11H2,1,3-5H3
InChIKeyGXYODFKIGHJUME-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.26
Rot. Bonds8

About ethyl 7-(2,2-dimethylpropanoyloxy)-2-methylideneheptanoate

ethyl 7-(2,2-dimethylpropanoyloxy)-2-methylideneheptanoate (PubChem CID 10563988) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is ethyl 7-(2,2-dimethylpropanoyloxy)-2-methylideneheptanoate.

Molecular Properties

Compound Nameethyl 7-(2,2-dimethylpropanoyloxy)-2-methylideneheptanoate
PubChem CID10563988
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Nameethyl 7-(2,2-dimethylpropanoyloxy)-2-methylideneheptanoate
SMILESC=C(CCCCCOC(=O)C(C)(C)C)C(=O)OCC
InChIInChI=1S/C15H26O4/c1-6-18-13(16)12(2)10-8-7-9-11-19-14(17)15(3,4)5/h2,6-11H2,1,3-5H3
InChIKeyGXYODFKIGHJUME-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methylideneicosanoate
CID 22336431
heptyl 2-methylideneundecanoate
CID 176549260
nonyl 2-methylideneundecanoate
CID 142441213
octadecyl 2-methylideneicosanoate
CID 57219526
ethene;ethyl 2-methylideneoctanoate
CID 87556875
ethyl 8-fluoro-2-methylideneoctanoate
CID 118365464
heptadecyl 2,2-dimethylpropanoate
CID 568514
butyl 2-methylideneoctanoate
CID 23364330
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
6-hydroxyhexyl 2-methylidenepentadecanoate
CID 87107597
ethyl 10-methyl-2-methylidenedodecanoate
CID 139878414
nonyl 2-methylidenepentanoate
CID 90751965

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2,2-dimethylpropanoyloxy)-2-methylideneheptanoate?
The IUPAC name of ethyl 7-(2,2-dimethylpropanoyloxy)-2-methylideneheptanoate (CID 10563988) is ethyl 7-(2,2-dimethylpropanoyloxy)-2-methylideneheptanoate.
What is the SMILES notation for ethyl 7-(2,2-dimethylpropanoyloxy)-2-methylideneheptanoate?
The canonical SMILES for ethyl 7-(2,2-dimethylpropanoyloxy)-2-methylideneheptanoate is C=C(CCCCCOC(=O)C(C)(C)C)C(=O)OCC.
What is the InChIKey of ethyl 7-(2,2-dimethylpropanoyloxy)-2-methylideneheptanoate?
The InChIKey is GXYODFKIGHJUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-6-18-13(16)12(2)10-8-7-9-11-19-14(17)15(3,4)5/h2,6-11H2,1,3-5H3.
What are the key properties of ethyl 7-(2,2-dimethylpropanoyloxy)-2-methylideneheptanoate?
ethyl 7-(2,2-dimethylpropanoyloxy)-2-methylideneheptanoate has a molecular weight of 270.37 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(2,2-dimethylpropanoyloxy)-2-methylideneheptanoate is sourced from PubChem (CID 10563988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).