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

C10H15IO3 — CID 15851312

IUPACethyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CI)CCCCC1=O
InChIInChI=1S/C10H15IO3/c1-2-14-9(13)10(7-11)6-4-3-5-8(10)12/h2-7H2,1H3
InChIKeyCQPAHHNILCGLNS-UHFFFAOYSA-N
MW310.13 g/mol
LogP2.11
Rot. Bonds3

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

ethyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate (PubChem CID 15851312) has the molecular formula C10H15IO3 and a molecular weight of 310.13 g/mol. Its IUPAC name is ethyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate
PubChem CID15851312
Molecular FormulaC10H15IO3
Molecular Weight310.13 g/mol
Exact Mass310.01
IUPAC Nameethyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CI)CCCCC1=O
InChIInChI=1S/C10H15IO3/c1-2-14-9(13)10(7-11)6-4-3-5-8(10)12/h2-7H2,1H3
InChIKeyCQPAHHNILCGLNS-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.13
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate (CID 15851312) is ethyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate is CCOC(=O)C1(CI)CCCCC1=O.
What is the InChIKey of ethyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is CQPAHHNILCGLNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IO3/c1-2-14-9(13)10(7-11)6-4-3-5-8(10)12/h2-7H2,1H3.
What are the key properties of ethyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate?
ethyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 310.13 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(iodomethyl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 15851312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).