[(1R)-1-cyclohexylprop-2-enyl] (E)-but-2-enoate

C13H20O2 — CID 134966786

IUPAC[(1R)-1-cyclohexylprop-2-enyl] (E)-but-2-enoate
SMILESC=C[C@@H](OC(=O)/C=C/C)C1CCCCC1
InChIInChI=1S/C13H20O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h3-4,8,11-12H,2,5-7,9-10H2,1H3/b8-3+/t12-/m1/s1
InChIKeyRRLLQDCKTKYJBV-STWLFGJUSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds4

About [(1R)-1-cyclohexylprop-2-enyl] (E)-but-2-enoate

[(1R)-1-cyclohexylprop-2-enyl] (E)-but-2-enoate (PubChem CID 134966786) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is [(1R)-1-cyclohexylprop-2-enyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[(1R)-1-cyclohexylprop-2-enyl] (E)-but-2-enoate
PubChem CID134966786
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name[(1R)-1-cyclohexylprop-2-enyl] (E)-but-2-enoate
SMILESC=C[C@@H](OC(=O)/C=C/C)C1CCCCC1
InChIInChI=1S/C13H20O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h3-4,8,11-12H,2,5-7,9-10H2,1H3/b8-3+/t12-/m1/s1
InChIKeyRRLLQDCKTKYJBV-STWLFGJUSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-HYDROXY-2-DODECENOIC ACID delta-LACTONE
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10-Methyldodec-2-en-4-olide
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(6R)-6-Nonyl-5,6-dihydro-2H-pyran-2-one
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(R)-Dodec-2-en-1,5-olide
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CID 5358357
6-Nonyl-5,6-dihydro-2H-pyran-2-one
CID 15825660
1-cyclohexylethyl (E)-but-2-enoate
CID 6437290
2-(6-methylheptyl)-2H-uran-5-one
CID 156581187
(2S)-2-[(6S)-6-methyloctyl]-2H-uran-5-one
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CID 5358359

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyclohexylprop-2-enyl] (E)-but-2-enoate?
The IUPAC name of [(1R)-1-cyclohexylprop-2-enyl] (E)-but-2-enoate (CID 134966786) is [(1R)-1-cyclohexylprop-2-enyl] (E)-but-2-enoate.
What is the SMILES notation for [(1R)-1-cyclohexylprop-2-enyl] (E)-but-2-enoate?
The canonical SMILES for [(1R)-1-cyclohexylprop-2-enyl] (E)-but-2-enoate is C=C[C@@H](OC(=O)/C=C/C)C1CCCCC1.
What is the InChIKey of [(1R)-1-cyclohexylprop-2-enyl] (E)-but-2-enoate?
The InChIKey is RRLLQDCKTKYJBV-STWLFGJUSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-8-13(14)15-12(4-2)11-9-6-5-7-10-11/h3-4,8,11-12H,2,5-7,9-10H2,1H3/b8-3+/t12-/m1/s1.
What are the key properties of [(1R)-1-cyclohexylprop-2-enyl] (E)-but-2-enoate?
[(1R)-1-cyclohexylprop-2-enyl] (E)-but-2-enoate has a molecular weight of 208.30 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyclohexylprop-2-enyl] (E)-but-2-enoate is sourced from PubChem (CID 134966786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).