[1-cyclohexyl-1-(4-prop-2-enylphenyl)ethyl] 2-methylprop-2-enoate

C21H28O2 — CID 163741956

IUPAC[1-cyclohexyl-1-(4-prop-2-enylphenyl)ethyl] 2-methylprop-2-enoate
SMILESC=CCc1ccc(C(C)(OC(=O)C(=C)C)C2CCCCC2)cc1
InChIInChI=1S/C21H28O2/c1-5-9-17-12-14-19(15-13-17)21(4,23-20(22)16(2)3)18-10-7-6-8-11-18/h5,12-15,18H,1-2,6-11H2,3-4H3
InChIKeyLINOYQUIQCFRDV-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.33
Rot. Bonds6

About [1-cyclohexyl-1-(4-prop-2-enylphenyl)ethyl] 2-methylprop-2-enoate

[1-cyclohexyl-1-(4-prop-2-enylphenyl)ethyl] 2-methylprop-2-enoate (PubChem CID 163741956) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is [1-cyclohexyl-1-(4-prop-2-enylphenyl)ethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-cyclohexyl-1-(4-prop-2-enylphenyl)ethyl] 2-methylprop-2-enoate
PubChem CID163741956
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name[1-cyclohexyl-1-(4-prop-2-enylphenyl)ethyl] 2-methylprop-2-enoate
SMILESC=CCc1ccc(C(C)(OC(=O)C(=C)C)C2CCCCC2)cc1
InChIInChI=1S/C21H28O2/c1-5-9-17-12-14-19(15-13-17)21(4,23-20(22)16(2)3)18-10-7-6-8-11-18/h5,12-15,18H,1-2,6-11H2,3-4H3
InChIKeyLINOYQUIQCFRDV-UHFFFAOYSA-N
XLogP5.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.33
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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Frequently Asked Questions

What is the IUPAC name of [1-cyclohexyl-1-(4-prop-2-enylphenyl)ethyl] 2-methylprop-2-enoate?
The IUPAC name of [1-cyclohexyl-1-(4-prop-2-enylphenyl)ethyl] 2-methylprop-2-enoate (CID 163741956) is [1-cyclohexyl-1-(4-prop-2-enylphenyl)ethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-cyclohexyl-1-(4-prop-2-enylphenyl)ethyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-cyclohexyl-1-(4-prop-2-enylphenyl)ethyl] 2-methylprop-2-enoate is C=CCc1ccc(C(C)(OC(=O)C(=C)C)C2CCCCC2)cc1.
What is the InChIKey of [1-cyclohexyl-1-(4-prop-2-enylphenyl)ethyl] 2-methylprop-2-enoate?
The InChIKey is LINOYQUIQCFRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-5-9-17-12-14-19(15-13-17)21(4,23-20(22)16(2)3)18-10-7-6-8-11-18/h5,12-15,18H,1-2,6-11H2,3-4H3.
What are the key properties of [1-cyclohexyl-1-(4-prop-2-enylphenyl)ethyl] 2-methylprop-2-enoate?
[1-cyclohexyl-1-(4-prop-2-enylphenyl)ethyl] 2-methylprop-2-enoate has a molecular weight of 312.45 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyclohexyl-1-(4-prop-2-enylphenyl)ethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 163741956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).