methyl 1-(3-iodopropyl)-2-oxocyclopentane-1-carboxylate

C10H15IO3 — CID 15921368

IUPACmethyl 1-(3-iodopropyl)-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1(CCCI)CCCC1=O
InChIInChI=1S/C10H15IO3/c1-14-9(13)10(6-3-7-11)5-2-4-8(10)12/h2-7H2,1H3
InChIKeyGNMUKIBBASKMEP-UHFFFAOYSA-N
MW310.13 g/mol
LogP2.11
Rot. Bonds4

About methyl 1-(3-iodopropyl)-2-oxocyclopentane-1-carboxylate

methyl 1-(3-iodopropyl)-2-oxocyclopentane-1-carboxylate (PubChem CID 15921368) has the molecular formula C10H15IO3 and a molecular weight of 310.13 g/mol. Its IUPAC name is methyl 1-(3-iodopropyl)-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-iodopropyl)-2-oxocyclopentane-1-carboxylate
PubChem CID15921368
Molecular FormulaC10H15IO3
Molecular Weight310.13 g/mol
Exact Mass310.01
IUPAC Namemethyl 1-(3-iodopropyl)-2-oxocyclopentane-1-carboxylate
SMILESCOC(=O)C1(CCCI)CCCC1=O
InChIInChI=1S/C10H15IO3/c1-14-9(13)10(6-3-7-11)5-2-4-8(10)12/h2-7H2,1H3
InChIKeyGNMUKIBBASKMEP-UHFFFAOYSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
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 methyl 1-(3-iodopropyl)-2-oxocyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(3-iodopropyl)-2-oxocyclopentane-1-carboxylate (CID 15921368) is methyl 1-(3-iodopropyl)-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(3-iodopropyl)-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(3-iodopropyl)-2-oxocyclopentane-1-carboxylate is COC(=O)C1(CCCI)CCCC1=O.
What is the InChIKey of methyl 1-(3-iodopropyl)-2-oxocyclopentane-1-carboxylate?
The InChIKey is GNMUKIBBASKMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IO3/c1-14-9(13)10(6-3-7-11)5-2-4-8(10)12/h2-7H2,1H3.
What are the key properties of methyl 1-(3-iodopropyl)-2-oxocyclopentane-1-carboxylate?
methyl 1-(3-iodopropyl)-2-oxocyclopentane-1-carboxylate has a molecular weight of 310.13 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-iodopropyl)-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 15921368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).