propan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate

C13H21FO2 — CID 165388558

IUPACpropan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)C)C(F)C1CCCCC1
InChIInChI=1S/C13H21FO2/c1-9(2)16-13(15)10(3)12(14)11-7-5-4-6-8-11/h9,11-12H,3-8H2,1-2H3
InChIKeyIXQIDWYSRRHRNL-UHFFFAOYSA-N
MW228.31 g/mol
LogP3.41
Rot. Bonds4

About propan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate

propan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate (PubChem CID 165388558) has the molecular formula C13H21FO2 and a molecular weight of 228.31 g/mol. Its IUPAC name is propan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate
PubChem CID165388558
Molecular FormulaC13H21FO2
Molecular Weight228.31 g/mol
Exact Mass228.15
IUPAC Namepropan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)C)C(F)C1CCCCC1
InChIInChI=1S/C13H21FO2/c1-9(2)16-13(15)10(3)12(14)11-7-5-4-6-8-11/h9,11-12H,3-8H2,1-2H3
InChIKeyIXQIDWYSRRHRNL-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 53.41
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 propan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate?
The IUPAC name of propan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate (CID 165388558) is propan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate.
What is the SMILES notation for propan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate?
The canonical SMILES for propan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate is C=C(C(=O)OC(C)C)C(F)C1CCCCC1.
What is the InChIKey of propan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate?
The InChIKey is IXQIDWYSRRHRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO2/c1-9(2)16-13(15)10(3)12(14)11-7-5-4-6-8-11/h9,11-12H,3-8H2,1-2H3.
What are the key properties of propan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate?
propan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate has a molecular weight of 228.31 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[cyclohexyl(fluoro)methyl]prop-2-enoate is sourced from PubChem (CID 165388558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).