(5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate

C13H21FO2 — CID 69329469

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C13H21FO2/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-9,11-12H,4-7H2,1-3H3
InChIKeyMDONCECXIWPCKV-UHFFFAOYSA-N
MW228.31 g/mol
LogP3.47
Rot. Bonds3

About (5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate

(5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate (PubChem CID 69329469) has the molecular formula C13H21FO2 and a molecular weight of 228.31 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
PubChem CID69329469
Molecular FormulaC13H21FO2
Molecular Weight228.31 g/mol
Exact Mass228.15
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C13H21FO2/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-9,11-12H,4-7H2,1-3H3
InChIKeyMDONCECXIWPCKV-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 53.47
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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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(bromomethyl)prop-2-enoate
CID 11779730
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
(5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate
CID 25196073
1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-cyclohex-2-ene-1,4-dicarboxylate
CID 11868434
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate
CID 135442240
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-oxoazetidin-2-yl)sulfanylprop-2-enoate
CID 70491328
[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate
CID 26791163

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate (CID 69329469) is (5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate is C=C(F)C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate?
The InChIKey is MDONCECXIWPCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO2/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-9,11-12H,4-7H2,1-3H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate has a molecular weight of 228.31 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate is sourced from PubChem (CID 69329469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).