[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate

C20H30O2 — CID 11822802

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(C)c1
InChIInChI=1S/C20H30O2/c1-12(2)17-8-7-13(3)11-18(17)22-20(21)19-15(5)9-14(4)10-16(19)6/h9-10,12-13,17-18H,7-8,11H2,1-6H3/t13-,17+,18-/m1/s1
InChIKeyWXRBNLGPNRFPNS-JEBQAFNWSA-N
MW302.46 g/mol
LogP5.23
Rot. Bonds3

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate (PubChem CID 11822802) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate
PubChem CID11822802
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(C)c1
InChIInChI=1S/C20H30O2/c1-12(2)17-8-7-13(3)11-18(17)22-20(21)19-15(5)9-14(4)10-16(19)6/h9-10,12-13,17-18H,7-8,11H2,1-6H3/t13-,17+,18-/m1/s1
InChIKeyWXRBNLGPNRFPNS-JEBQAFNWSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-amino-6-methylbenzoate
CID 63446667
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dihydroxybenzoate
CID 101433355
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3,5-dibromobenzoate
CID 102461215
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-4-nitrobenzoate
CID 7065035
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] naphthalene-2,3-dicarboxylate
CID 10390964
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,4-dimethylbenzoate
CID 2358274
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-(3-methylnaphthalen-2-yl)naphthalene-2-carboxylate
CID 59066733
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-methyl-3-nitrobenzoate
CID 11869906
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate (CID 11822802) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(C)c1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate?
The InChIKey is WXRBNLGPNRFPNS-JEBQAFNWSA-N. The full InChI is InChI=1S/C20H30O2/c1-12(2)17-8-7-13(3)11-18(17)22-20(21)19-15(5)9-14(4)10-16(19)6/h9-10,12-13,17-18H,7-8,11H2,1-6H3/t13-,17+,18-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,4,6-trimethylbenzoate has a molecular weight of 302.46 g/mol, XLogP of 5.23, 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] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 11822802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).