ethyl 3-iodo-4-pentan-2-yloxycyclopentane-1-carboxylate

C13H23IO3 — CID 102984554

IUPACethyl 3-iodo-4-pentan-2-yloxycyclopentane-1-carboxylate
SMILESCCCC(C)OC1CC(C(=O)OCC)CC1I
InChIInChI=1S/C13H23IO3/c1-4-6-9(3)17-12-8-10(7-11(12)14)13(15)16-5-2/h9-12H,4-8H2,1-3H3
InChIKeyWKBHBTJUKBRSLP-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.34
Rot. Bonds6

About ethyl 3-iodo-4-pentan-2-yloxycyclopentane-1-carboxylate

ethyl 3-iodo-4-pentan-2-yloxycyclopentane-1-carboxylate (PubChem CID 102984554) has the molecular formula C13H23IO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is ethyl 3-iodo-4-pentan-2-yloxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-iodo-4-pentan-2-yloxycyclopentane-1-carboxylate
PubChem CID102984554
Molecular FormulaC13H23IO3
Molecular Weight354.23 g/mol
Exact Mass354.07
IUPAC Nameethyl 3-iodo-4-pentan-2-yloxycyclopentane-1-carboxylate
SMILESCCCC(C)OC1CC(C(=O)OCC)CC1I
InChIInChI=1S/C13H23IO3/c1-4-6-9(3)17-12-8-10(7-11(12)14)13(15)16-5-2/h9-12H,4-8H2,1-3H3
InChIKeyWKBHBTJUKBRSLP-UHFFFAOYSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-iodo-4-(3-methylbutan-2-yloxy)cyclopentane-1-carboxylate
CID 114774705
ethyl 3-iodo-4-octoxycyclopentane-1-carboxylate
CID 114773581
ethyl 3-(2,6-dimethyloxan-4-yl)oxy-4-iodocyclopentane-1-carboxylate
CID 114775074
ethyl 3,4-difluorocyclopentane-1-carboxylate
CID 155893125
ethyl 3-fluorocyclobutane-1-carboxylate
CID 83853922
ethyl 3-iodo-4-(3,3,5-trimethylcyclohexyl)oxycyclopentane-1-carboxylate
CID 114773343
ethyl 3-iodo-4-(oxan-2-ylmethoxy)cyclopentane-1-carboxylate
CID 114772682
ethyl 3-[(2-fluorophenyl)methoxy]-4-iodocyclopentane-1-carboxylate
CID 114774198
ethyl 3-bromo-4-methoxycyclopentane-1-carboxylate
CID 114771965
diethyl 5-aminocyclohexane-1,3-dicarboxylate
CID 117273182
ethyl (1S,5R)-bicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 159150821
ethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 134861534

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-4-pentan-2-yloxycyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-iodo-4-pentan-2-yloxycyclopentane-1-carboxylate (CID 102984554) is ethyl 3-iodo-4-pentan-2-yloxycyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-iodo-4-pentan-2-yloxycyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-iodo-4-pentan-2-yloxycyclopentane-1-carboxylate is CCCC(C)OC1CC(C(=O)OCC)CC1I.
What is the InChIKey of ethyl 3-iodo-4-pentan-2-yloxycyclopentane-1-carboxylate?
The InChIKey is WKBHBTJUKBRSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23IO3/c1-4-6-9(3)17-12-8-10(7-11(12)14)13(15)16-5-2/h9-12H,4-8H2,1-3H3.
What are the key properties of ethyl 3-iodo-4-pentan-2-yloxycyclopentane-1-carboxylate?
ethyl 3-iodo-4-pentan-2-yloxycyclopentane-1-carboxylate has a molecular weight of 354.23 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-4-pentan-2-yloxycyclopentane-1-carboxylate is sourced from PubChem (CID 102984554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).