phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

C19H26O3 — CID 73053416

IUPACphenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C19H26O3/c1-13(2)16-10-9-14(3)11-17(16)19(21)22-12-18(20)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3/t14-,16-,17+/m1/s1
InChIKeyGLMLWXVVTHMVII-OIISXLGYSA-N
MW302.41 g/mol
LogP4.12
Rot. Bonds5

About phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate

phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 73053416) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namephenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
PubChem CID73053416
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Namephenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C19H26O3/c1-13(2)16-10-9-14(3)11-17(16)19(21)22-12-18(20)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3/t14-,16-,17+/m1/s1
InChIKeyGLMLWXVVTHMVII-OIISXLGYSA-N
XLogP4.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenylethyl (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 129275689
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
5-methyl-N-phenacyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 66831556
[(2R)-2-[(2-aminoacetyl)amino]-2-phenylethyl] (1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 129275677
[3-benzoyloxy-2,2-bis(5-methyl-2-propan-2-ylcyclohexyl)propyl] benzoate
CID 66620113
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
(5-methyl-2-propan-2-ylcyclohexyl) 3-phenylprop-2-ynoate
CID 2750811
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 21079958
phenacyl 2-nitrocyclopropane-1-carboxylate
CID 55728545
2-(2-hydroxyethoxy)ethyl 5-methyl-2-propan-2-ylcyclohexane-1-carboxylate
CID 21426272
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;ethane
CID 91604695

Frequently Asked Questions

What is the IUPAC name of phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate (CID 73053416) is phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is CC(C)[C@H]1CC[C@@H](C)C[C@@H]1C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is GLMLWXVVTHMVII-OIISXLGYSA-N. The full InChI is InChI=1S/C19H26O3/c1-13(2)16-10-9-14(3)11-17(16)19(21)22-12-18(20)15-7-5-4-6-8-15/h4-8,13-14,16-17H,9-12H2,1-3H3/t14-,16-,17+/m1/s1.
What are the key properties of phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate?
phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 302.41 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 73053416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).