[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate

C20H28O4 — CID 7437824

IUPAC[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1
InChIInChI=1S/C20H28O4/c1-13(2)17-9-8-15(4)11-18(17)24-19(21)12-23-20(22)16-7-5-6-14(3)10-16/h5-7,10,13,15,17-18H,8-9,11-12H2,1-4H3/t15-,17+,18-/m1/s1
InChIKeyLJBOBFXTXNQJOL-BPQIPLTHSA-N
MW332.44 g/mol
LogP4.16
Rot. Bonds5

About [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate

[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate (PubChem CID 7437824) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate.

Molecular Properties

Compound Name[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
PubChem CID7437824
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1
InChIInChI=1S/C20H28O4/c1-13(2)17-9-8-15(4)11-18(17)24-19(21)12-23-20(22)16-7-5-6-14(3)10-16/h5-7,10,13,15,17-18H,8-9,11-12H2,1-4H3/t15-,17+,18-/m1/s1
InChIKeyLJBOBFXTXNQJOL-BPQIPLTHSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate
CID 23851641
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,4-dimethylbenzoate
CID 2358274
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 25421262
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-iodobenzoate
CID 4017621
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate
CID 51695389
[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2347075
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 25419681
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3519179
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate
CID 25402370
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7040815
[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate
CID 2382381
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3,4,5-triacetyloxybenzoate
CID 41070686

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate?
The IUPAC name of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate (CID 7437824) is [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate.
What is the SMILES notation for [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate?
The canonical SMILES for [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate is Cc1cccc(C(=O)OCC(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1.
What is the InChIKey of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate?
The InChIKey is LJBOBFXTXNQJOL-BPQIPLTHSA-N. The full InChI is InChI=1S/C20H28O4/c1-13(2)17-9-8-15(4)11-18(17)24-19(21)12-23-20(22)16-7-5-6-14(3)10-16/h5-7,10,13,15,17-18H,8-9,11-12H2,1-4H3/t15-,17+,18-/m1/s1.
What are the key properties of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate?
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate has a molecular weight of 332.44 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate is sourced from PubChem (CID 7437824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).