benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate

C15H17IO3 — CID 68747993

IUPACbenzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate
SMILESO=C1CCCCC1(CI)C(=O)OCc1ccccc1
InChIInChI=1S/C15H17IO3/c16-11-15(9-5-4-8-13(15)17)14(18)19-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyVRBKXGDHZJFJBK-UHFFFAOYSA-N
MW372.20 g/mol
LogP3.29
Rot. Bonds4

About benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate

benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate (PubChem CID 68747993) has the molecular formula C15H17IO3 and a molecular weight of 372.20 g/mol. Its IUPAC name is benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate
PubChem CID68747993
Molecular FormulaC15H17IO3
Molecular Weight372.20 g/mol
Exact Mass372.02
IUPAC Namebenzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate
SMILESO=C1CCCCC1(CI)C(=O)OCc1ccccc1
InChIInChI=1S/C15H17IO3/c16-11-15(9-5-4-8-13(15)17)14(18)19-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2
InChIKeyVRBKXGDHZJFJBK-UHFFFAOYSA-N
XLogP3.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 15315569
benzyl (1R)-1-[2-(azepan-1-yl)ethyl]-2-oxocyclohexane-1-carboxylate;hydrochloride
CID 91826939
benzyl 1-methyl-2-oxocyclohexane-1-carboxylate
CID 67285279
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
benzyl 1-(difluoromethyl)-2-oxocyclooctane-1-carboxylate
CID 174994677
benzyl 2-methylidene-1-(2-oxopropyl)cyclohexane-1-carboxylate
CID 139435565
methyl (1S)-1-benzyl-2-oxocyclohexane-1-carboxylate
CID 13267388
tert-butyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10266125
1-O-benzyl 1-O'-(iodomethyl) cyclobutane-1,1-dicarboxylate
CID 102602708
1-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 69040282
benzyl 1-formylcyclohexane-1-carboxylate
CID 18623884
benzyl (1R)-1-hydroxy-3-oxocyclohexane-1-carboxylate
CID 10824432

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate (CID 68747993) is benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate is O=C1CCCCC1(CI)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is VRBKXGDHZJFJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17IO3/c16-11-15(9-5-4-8-13(15)17)14(18)19-10-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2.
What are the key properties of benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate?
benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 372.20 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 68747993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).