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

C17H24O2 — CID 11086510

IUPAC[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C17H24O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15+,16+/m0/s1
InChIKeyTTYVYRHNIVBWCB-NUEKZKHPSA-N
MW260.38 g/mol
LogP4.30
Rot. Bonds3

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

[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate (PubChem CID 11086510) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate.

Molecular Properties

Compound Name[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
PubChem CID11086510
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
SMILESCC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C17H24O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15+,16+/m0/s1
InChIKeyTTYVYRHNIVBWCB-NUEKZKHPSA-N
XLogP4.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
(5-methyl-2-propan-2-ylcyclohexyl) 4-cyanobenzoate
CID 14380212
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 14380213
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyanobenzoate
CID 10891437
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-cyanobenzoate
CID 101017794
carbon monoxide;[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-phenylmethylidene]chromium
CID 10917101
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-nitrobenzoate
CID 7072088
5-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] pyridine-2,5-dicarboxylate
CID 11885671
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate
CID 101433355

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate?
The IUPAC name of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate (CID 11086510) is [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate.
What is the SMILES notation for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate?
The canonical SMILES for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate is CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate?
The InChIKey is TTYVYRHNIVBWCB-NUEKZKHPSA-N. The full InChI is InChI=1S/C17H24O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h4-8,12-13,15-16H,9-11H2,1-3H3/t13-,15+,16+/m0/s1.
What are the key properties of [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate?
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate has a molecular weight of 260.38 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate is sourced from PubChem (CID 11086510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).