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

C14H23BrO2 — CID 11779730

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(bromomethyl)prop-2-enoate
SMILESC=C(CBr)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C14H23BrO2/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)11(4)8-15/h9-10,12-13H,4-8H2,1-3H3/t10-,12+,13-/m1/s1
InChIKeyMRHIMQGGRGBHPF-KGYLQXTDSA-N
MW303.24 g/mol
LogP3.94
Rot. Bonds4

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

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(bromomethyl)prop-2-enoate (PubChem CID 11779730) has the molecular formula C14H23BrO2 and a molecular weight of 303.24 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(bromomethyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(bromomethyl)prop-2-enoate
PubChem CID11779730
Molecular FormulaC14H23BrO2
Molecular Weight303.24 g/mol
Exact Mass302.09
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(bromomethyl)prop-2-enoate
SMILESC=C(CBr)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C14H23BrO2/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)11(4)8-15/h9-10,12-13H,4-8H2,1-3H3/t10-,12+,13-/m1/s1
InChIKeyMRHIMQGGRGBHPF-KGYLQXTDSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
CID 69329469
[(5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromoacetate
CID 172731984
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
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
1-O-(5-methyl-2-propan-2-ylcyclohexyl) 4-O-[(5R)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 70248919
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
(5-methyl-2-propan-2-ylcyclohexyl) 2-(methylamino)-2-oxoacetate
CID 25196073
(5-methyl-2-propan-2-ylcyclohexyl) 2-(ethylamino)-2-oxoacetate
CID 25196076
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-diazopropanoate
CID 135442240
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(bromomethyl)prop-2-enoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(bromomethyl)prop-2-enoate (CID 11779730) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(bromomethyl)prop-2-enoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(bromomethyl)prop-2-enoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(bromomethyl)prop-2-enoate is C=C(CBr)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-(bromomethyl)prop-2-enoate?
The InChIKey is MRHIMQGGRGBHPF-KGYLQXTDSA-N. The full InChI is InChI=1S/C14H23BrO2/c1-9(2)12-6-5-10(3)7-13(12)17-14(16)11(4)8-15/h9-10,12-13H,4-8H2,1-3H3/t10-,12+,13-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(bromomethyl)prop-2-enoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(bromomethyl)prop-2-enoate has a molecular weight of 303.24 g/mol, XLogP of 3.94, 4 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-(bromomethyl)prop-2-enoate is sourced from PubChem (CID 11779730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).