[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate

C19H25IO4 — CID 23851641

IUPAC[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate
SMILESCC1CCC(C(C)C)C(OC(=O)COC(=O)c2cccc(I)c2)C1
InChIInChI=1S/C19H25IO4/c1-12(2)16-8-7-13(3)9-17(16)24-18(21)11-23-19(22)14-5-4-6-15(20)10-14/h4-6,10,12-13,16-17H,7-9,11H2,1-3H3
InChIKeyLTANEZFZBRBXDY-UHFFFAOYSA-N
MW444.31 g/mol
LogP4.45
Rot. Bonds5

About [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate

[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate (PubChem CID 23851641) has the molecular formula C19H25IO4 and a molecular weight of 444.31 g/mol. Its IUPAC name is [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate.

Molecular Properties

Compound Name[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate
PubChem CID23851641
Molecular FormulaC19H25IO4
Molecular Weight444.31 g/mol
Exact Mass444.08
IUPAC Name[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate
SMILESCC1CCC(C(C)C)C(OC(=O)COC(=O)c2cccc(I)c2)C1
InChIInChI=1S/C19H25IO4/c1-12(2)16-8-7-13(3)9-17(16)24-18(21)11-23-19(22)14-5-4-6-15(20)10-14/h4-6,10,12-13,16-17H,7-9,11H2,1-3H3
InChIKeyLTANEZFZBRBXDY-UHFFFAOYSA-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'}

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Related Compounds

[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
CID 7437824
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-iodobenzoate
CID 51695389
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 4-iodobenzoate
CID 4017621
[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-[(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-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 4-acetamidobenzoate
CID 25402370
[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
[2-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,4-dimethylbenzoate
CID 2358274
[2-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-(2,3-dihydroindol-1-ylsulfonyl)benzoate
CID 42524166

Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate?
The IUPAC name of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate (CID 23851641) is [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate.
What is the SMILES notation for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate?
The canonical SMILES for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate is CC1CCC(C(C)C)C(OC(=O)COC(=O)c2cccc(I)c2)C1.
What is the InChIKey of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate?
The InChIKey is LTANEZFZBRBXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25IO4/c1-12(2)16-8-7-13(3)9-17(16)24-18(21)11-23-19(22)14-5-4-6-15(20)10-14/h4-6,10,12-13,16-17H,7-9,11H2,1-3H3.
What are the key properties of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate?
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-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-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-iodobenzoate is sourced from PubChem (CID 23851641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).