[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-fluoroprop-2-enoate

C13H21FO2 — CID 57382629

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(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/t9-,11+,12-/m1/s1
InChIKeyMDONCECXIWPCKV-ADEWGFFLSA-N
MW228.31 g/mol
LogP3.47
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-fluoroprop-2-enoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-fluoroprop-2-enoate (PubChem CID 57382629) has the molecular formula C13H21FO2 and a molecular weight of 228.31 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-fluoroprop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-fluoroprop-2-enoate
PubChem CID57382629
Molecular FormulaC13H21FO2
Molecular Weight228.31 g/mol
Exact Mass228.15
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-fluoroprop-2-enoate
SMILESC=C(F)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(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/t9-,11+,12-/m1/s1
InChIKeyMDONCECXIWPCKV-ADEWGFFLSA-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

2-Isopropyl-5-methylcyclohexyl 2-methylbut-2-enoate
CID 6437267
Menthyl methacrylate
CID 586549
5-Methyl-2-(propan-2-yl)cyclohexyl 2-methylbut-2-enoate
CID 106815
Butanoic acid, 2-methylene-, 5-methyl-2-(1-methylethyl)cyclohexyl ester
CID 106816
[(1R,2S)-5-fluoro-5-methyl-2-propan-2-ylcyclohexyl] acetate
CID 117804542
Menthyl acrylate
CID 544164
l-Menthyl acrylate
CID 11031110
Bis(5-methyl-2-propan-2-ylcyclohexyl) penta-2,3-dienedioate
CID 85403072
[(1R,2S,5S)-4-fluoro-5-methyl-2-propan-2-ylcyclohexyl] acetate
CID 138974593
d-Menthyl acrylate
CID 10104558
L-Menthylmethacrylate
CID 11746279
(3-Methyl-3-propan-2-ylcyclohexyl) prop-2-enoate
CID 69498102

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-fluoroprop-2-enoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-fluoroprop-2-enoate (CID 57382629) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-fluoroprop-2-enoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-fluoroprop-2-enoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-fluoroprop-2-enoate is C=C(F)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-fluoroprop-2-enoate?
The InChIKey is MDONCECXIWPCKV-ADEWGFFLSA-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/t9-,11+,12-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-fluoroprop-2-enoate?
[(1R,2S,5R)-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 [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-fluoroprop-2-enoate is sourced from PubChem (CID 57382629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).