tert-butyl 2-prop-2-enylhexanoate

C13H24O2 — CID 10798617

IUPACtert-butyl 2-prop-2-enylhexanoate
SMILESC=CCC(CCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24O2/c1-6-8-10-11(9-7-2)12(14)15-13(3,4)5/h7,11H,2,6,8-10H2,1,3-5H3
InChIKeyOHSANNSSWQNEQO-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.71
Rot. Bonds6

About tert-butyl 2-prop-2-enylhexanoate

tert-butyl 2-prop-2-enylhexanoate (PubChem CID 10798617) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is tert-butyl 2-prop-2-enylhexanoate.

Molecular Properties

Compound Nametert-butyl 2-prop-2-enylhexanoate
PubChem CID10798617
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Nametert-butyl 2-prop-2-enylhexanoate
SMILESC=CCC(CCCC)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24O2/c1-6-8-10-11(9-7-2)12(14)15-13(3,4)5/h7,11H,2,6,8-10H2,1,3-5H3
InChIKeyOHSANNSSWQNEQO-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.71
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 2-prop-2-enylhexanoate?
The IUPAC name of tert-butyl 2-prop-2-enylhexanoate (CID 10798617) is tert-butyl 2-prop-2-enylhexanoate.
What is the SMILES notation for tert-butyl 2-prop-2-enylhexanoate?
The canonical SMILES for tert-butyl 2-prop-2-enylhexanoate is C=CCC(CCCC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-prop-2-enylhexanoate?
The InChIKey is OHSANNSSWQNEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-6-8-10-11(9-7-2)12(14)15-13(3,4)5/h7,11H,2,6,8-10H2,1,3-5H3.
What are the key properties of tert-butyl 2-prop-2-enylhexanoate?
tert-butyl 2-prop-2-enylhexanoate has a molecular weight of 212.33 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-prop-2-enylhexanoate is sourced from PubChem (CID 10798617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).