tert-butyl (E)-3-cyclohexylprop-2-enoate

C13H22O2 — CID 11287288

IUPACtert-butyl (E)-3-cyclohexylprop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C1CCCCC1
InChIInChI=1S/C13H22O2/c1-13(2,3)15-12(14)10-9-11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3/b10-9+
InChIKeyXLYSUJXRTOFTAJ-MDZDMXLPSA-N
MW210.32 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl (E)-3-cyclohexylprop-2-enoate

tert-butyl (E)-3-cyclohexylprop-2-enoate (PubChem CID 11287288) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is tert-butyl (E)-3-cyclohexylprop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-cyclohexylprop-2-enoate
PubChem CID11287288
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Nametert-butyl (E)-3-cyclohexylprop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/C1CCCCC1
InChIInChI=1S/C13H22O2/c1-13(2,3)15-12(14)10-9-11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3/b10-9+
InChIKeyXLYSUJXRTOFTAJ-MDZDMXLPSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.46
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-cyclohexylprop-2-enoate?
The IUPAC name of tert-butyl (E)-3-cyclohexylprop-2-enoate (CID 11287288) is tert-butyl (E)-3-cyclohexylprop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-cyclohexylprop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-cyclohexylprop-2-enoate is CC(C)(C)OC(=O)/C=C/C1CCCCC1.
What is the InChIKey of tert-butyl (E)-3-cyclohexylprop-2-enoate?
The InChIKey is XLYSUJXRTOFTAJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H22O2/c1-13(2,3)15-12(14)10-9-11-7-5-4-6-8-11/h9-11H,4-8H2,1-3H3/b10-9+.
What are the key properties of tert-butyl (E)-3-cyclohexylprop-2-enoate?
tert-butyl (E)-3-cyclohexylprop-2-enoate has a molecular weight of 210.32 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-cyclohexylprop-2-enoate is sourced from PubChem (CID 11287288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).