tert-butyl 2-(2-methylpropanoyl)hex-5-enoate

C14H24O3 — CID 87160288

IUPACtert-butyl 2-(2-methylpropanoyl)hex-5-enoate
SMILESC=CCCC(C(=O)OC(C)(C)C)C(=O)C(C)C
InChIInChI=1S/C14H24O3/c1-7-8-9-11(12(15)10(2)3)13(16)17-14(4,5)6/h7,10-11H,1,8-9H2,2-6H3
InChIKeyOGZPSWJGVPXPKZ-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.14
Rot. Bonds6

About tert-butyl 2-(2-methylpropanoyl)hex-5-enoate

tert-butyl 2-(2-methylpropanoyl)hex-5-enoate (PubChem CID 87160288) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is tert-butyl 2-(2-methylpropanoyl)hex-5-enoate.

Molecular Properties

Compound Nametert-butyl 2-(2-methylpropanoyl)hex-5-enoate
PubChem CID87160288
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nametert-butyl 2-(2-methylpropanoyl)hex-5-enoate
SMILESC=CCCC(C(=O)OC(C)(C)C)C(=O)C(C)C
InChIInChI=1S/C14H24O3/c1-7-8-9-11(12(15)10(2)3)13(16)17-14(4,5)6/h7,10-11H,1,8-9H2,2-6H3
InChIKeyOGZPSWJGVPXPKZ-UHFFFAOYSA-N
XLogP3.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 tert-butyl 2-(2-methylpropanoyl)hex-5-enoate?
The IUPAC name of tert-butyl 2-(2-methylpropanoyl)hex-5-enoate (CID 87160288) is tert-butyl 2-(2-methylpropanoyl)hex-5-enoate.
What is the SMILES notation for tert-butyl 2-(2-methylpropanoyl)hex-5-enoate?
The canonical SMILES for tert-butyl 2-(2-methylpropanoyl)hex-5-enoate is C=CCCC(C(=O)OC(C)(C)C)C(=O)C(C)C.
What is the InChIKey of tert-butyl 2-(2-methylpropanoyl)hex-5-enoate?
The InChIKey is OGZPSWJGVPXPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-7-8-9-11(12(15)10(2)3)13(16)17-14(4,5)6/h7,10-11H,1,8-9H2,2-6H3.
What are the key properties of tert-butyl 2-(2-methylpropanoyl)hex-5-enoate?
tert-butyl 2-(2-methylpropanoyl)hex-5-enoate has a molecular weight of 240.34 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methylpropanoyl)hex-5-enoate is sourced from PubChem (CID 87160288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).