[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate

C19H25IO4 — CID 51695389

IUPAC[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(I)cc1
InChIInChI=1S/C19H25IO4/c1-12(2)16-9-4-13(3)10-17(16)24-18(21)11-23-19(22)14-5-7-15(20)8-6-14/h5-8,12-13,16-17H,4,9-11H2,1-3H3/t13-,16+,17-/m1/s1
InChIKeyZJDHXMIUYBZZJY-XOKHGSTOSA-N
MW444.31 g/mol
LogP4.45
Rot. Bonds5

About [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate

[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate (PubChem CID 51695389) has the molecular formula C19H25IO4 and a molecular weight of 444.31 g/mol. Its IUPAC name is [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate.

Molecular Properties

Compound Name[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate
PubChem CID51695389
Molecular FormulaC19H25IO4
Molecular Weight444.31 g/mol
Exact Mass444.08
IUPAC Name[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(I)cc1
InChIInChI=1S/C19H25IO4/c1-12(2)16-9-4-13(3)10-17(16)24-18(21)11-23-19(22)14-5-7-15(20)8-6-14/h5-8,12-13,16-17H,4,9-11H2,1-3H3/t13-,16+,17-/m1/s1
InChIKeyZJDHXMIUYBZZJY-XOKHGSTOSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.31
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-iodobenzoate
CID 4017621
[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] 4-acetamidobenzoate
CID 25402370
[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] 2-iodobenzoate
CID 4004911
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
CID 7437824
[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2347075
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 51672581
[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 25419681
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,4-dimethylbenzoate
CID 2358274
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 25046647
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7040815

Frequently Asked Questions

What is the IUPAC name of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate?
The IUPAC name of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate (CID 51695389) is [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate.
What is the SMILES notation for [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate?
The canonical SMILES for [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)COC(=O)c1ccc(I)cc1.
What is the InChIKey of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate?
The InChIKey is ZJDHXMIUYBZZJY-XOKHGSTOSA-N. The full InChI is InChI=1S/C19H25IO4/c1-12(2)16-9-4-13(3)10-17(16)24-18(21)11-23-19(22)14-5-7-15(20)8-6-14/h5-8,12-13,16-17H,4,9-11H2,1-3H3/t13-,16+,17-/m1/s1.
What are the key properties of [2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate?
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate has a molecular weight of 444.31 g/mol, XLogP of 4.45, 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] 4-iodobenzoate is sourced from PubChem (CID 51695389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).