tert-butyl 6-ethyl-2-methylideneoctanoate

C15H28O2 — CID 139878486

IUPACtert-butyl 6-ethyl-2-methylideneoctanoate
SMILESC=C(CCCC(CC)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28O2/c1-7-13(8-2)11-9-10-12(3)14(16)17-15(4,5)6/h13H,3,7-11H2,1-2,4-6H3
InChIKeyULXLIJDRIVDHJE-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.49
Rot. Bonds7

About tert-butyl 6-ethyl-2-methylideneoctanoate

tert-butyl 6-ethyl-2-methylideneoctanoate (PubChem CID 139878486) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is tert-butyl 6-ethyl-2-methylideneoctanoate.

Molecular Properties

Compound Nametert-butyl 6-ethyl-2-methylideneoctanoate
PubChem CID139878486
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Nametert-butyl 6-ethyl-2-methylideneoctanoate
SMILESC=C(CCCC(CC)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28O2/c1-7-13(8-2)11-9-10-12(3)14(16)17-15(4,5)6/h13H,3,7-11H2,1-2,4-6H3
InChIKeyULXLIJDRIVDHJE-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-amino-2-methylidenepentanoate;hydrofluoride
CID 88512877
tert-butyl 6-[2-(2,4-dimethylphenyl)ethyl]-2-methylidenenonanoate
CID 123609983
tert-butyl 2-methylidene-5-oxopentanoate
CID 177437390
tert-butyl 2,4-dimethylideneoctanoate
CID 13171544
tert-butyl 2-(bromomethyl)prop-2-enoate
CID 10955115
tert-butyl 5-ethyl-2-methylnon-2-enoate
CID 57281876
tert-butyl 3-ethylheptanoate
CID 545580
ethyl 5-ethylheptanoate
CID 57319942
6-O-tert-butyl 1-O-(2-ethylhexyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 139812340
trifluoromethyl 2-methylidenedecanoate
CID 90990908
2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-ene-1-sulfonic acid
CID 87208629
bis(4-ethyl-2-methylideneoctanoyl) (Z)-but-2-enedioate
CID 87087693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-ethyl-2-methylideneoctanoate?
The IUPAC name of tert-butyl 6-ethyl-2-methylideneoctanoate (CID 139878486) is tert-butyl 6-ethyl-2-methylideneoctanoate.
What is the SMILES notation for tert-butyl 6-ethyl-2-methylideneoctanoate?
The canonical SMILES for tert-butyl 6-ethyl-2-methylideneoctanoate is C=C(CCCC(CC)CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-ethyl-2-methylideneoctanoate?
The InChIKey is ULXLIJDRIVDHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-7-13(8-2)11-9-10-12(3)14(16)17-15(4,5)6/h13H,3,7-11H2,1-2,4-6H3.
What are the key properties of tert-butyl 6-ethyl-2-methylideneoctanoate?
tert-butyl 6-ethyl-2-methylideneoctanoate has a molecular weight of 240.39 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-ethyl-2-methylideneoctanoate is sourced from PubChem (CID 139878486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).