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

C19H25IO4 — CID 4004911

IUPAC[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate
SMILESCC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccccc2I)C1
InChIInChI=1S/C19H25IO4/c1-12(2)14-9-8-13(3)10-17(14)24-18(21)11-23-19(22)15-6-4-5-7-16(15)20/h4-7,12-14,17H,8-11H2,1-3H3
InChIKeyUVVDKPVTUHAIBW-UHFFFAOYSA-N
MW444.31 g/mol
LogP4.45
Rot. Bonds5

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

[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate (PubChem CID 4004911) 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] 2-iodobenzoate.

Molecular Properties

Compound Name[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate
PubChem CID4004911
Molecular FormulaC19H25IO4
Molecular Weight444.31 g/mol
Exact Mass444.08
IUPAC Name[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate
SMILESCC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccccc2I)C1
InChIInChI=1S/C19H25IO4/c1-12(2)14-9-8-13(3)10-17(14)24-18(21)11-23-19(22)15-6-4-5-7-16(15)20/h4-7,12-14,17H,8-11H2,1-3H3
InChIKeyUVVDKPVTUHAIBW-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] 4-iodobenzoate
CID 51695389
[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] 2,4-dimethylbenzoate
CID 2358274
[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 51671579
[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] thiophene-2-carboxylate
CID 2382381
[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7858632
[2-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 25398534
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 4003507
[2-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 11915963
[2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl] 3-methylbenzoate
CID 7437824
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3519179

Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate?
The IUPAC name of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate (CID 4004911) is [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate.
What is the SMILES notation for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate?
The canonical SMILES for [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate is CC1CCC(C(C)C)C(OC(=O)COC(=O)c2ccccc2I)C1.
What is the InChIKey of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate?
The InChIKey is UVVDKPVTUHAIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25IO4/c1-12(2)14-9-8-13(3)10-17(14)24-18(21)11-23-19(22)15-6-4-5-7-16(15)20/h4-7,12-14,17H,8-11H2,1-3H3.
What are the key properties of [2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-iodobenzoate?
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-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] 2-iodobenzoate is sourced from PubChem (CID 4004911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).