tert-butyl 5-methyl-2-prop-2-enylheptanoate

C15H28O2 — CID 90820166

IUPACtert-butyl 5-methyl-2-prop-2-enylheptanoate
SMILESC=CCC(CCC(C)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28O2/c1-7-9-13(11-10-12(3)8-2)14(16)17-15(4,5)6/h7,12-13H,1,8-11H2,2-6H3
InChIKeyYSHGXTQXLMCEDJ-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.35
Rot. Bonds7

About tert-butyl 5-methyl-2-prop-2-enylheptanoate

tert-butyl 5-methyl-2-prop-2-enylheptanoate (PubChem CID 90820166) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is tert-butyl 5-methyl-2-prop-2-enylheptanoate.

Molecular Properties

Compound Nametert-butyl 5-methyl-2-prop-2-enylheptanoate
PubChem CID90820166
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Nametert-butyl 5-methyl-2-prop-2-enylheptanoate
SMILESC=CCC(CCC(C)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H28O2/c1-7-9-13(11-10-12(3)8-2)14(16)17-15(4,5)6/h7,12-13H,1,8-11H2,2-6H3
InChIKeyYSHGXTQXLMCEDJ-UHFFFAOYSA-N
XLogP4.35
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 ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-methyl-2-prop-2-enylheptanoate?
The IUPAC name of tert-butyl 5-methyl-2-prop-2-enylheptanoate (CID 90820166) is tert-butyl 5-methyl-2-prop-2-enylheptanoate.
What is the SMILES notation for tert-butyl 5-methyl-2-prop-2-enylheptanoate?
The canonical SMILES for tert-butyl 5-methyl-2-prop-2-enylheptanoate is C=CCC(CCC(C)CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-methyl-2-prop-2-enylheptanoate?
The InChIKey is YSHGXTQXLMCEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-7-9-13(11-10-12(3)8-2)14(16)17-15(4,5)6/h7,12-13H,1,8-11H2,2-6H3.
What are the key properties of tert-butyl 5-methyl-2-prop-2-enylheptanoate?
tert-butyl 5-methyl-2-prop-2-enylheptanoate has a molecular weight of 240.39 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-2-prop-2-enylheptanoate is sourced from PubChem (CID 90820166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).