ethyl 3-iodo-4-octoxycyclopentane-1-carboxylate

C16H29IO3 — CID 114773581

IUPACethyl 3-iodo-4-octoxycyclopentane-1-carboxylate
SMILESCCCCCCCCOC1CC(C(=O)OCC)CC1I
InChIInChI=1S/C16H29IO3/c1-3-5-6-7-8-9-10-20-15-12-13(11-14(15)17)16(18)19-4-2/h13-15H,3-12H2,1-2H3
InChIKeyMJIXZLWHYRBPSL-UHFFFAOYSA-N
MW396.31 g/mol
LogP4.51
Rot. Bonds10

About ethyl 3-iodo-4-octoxycyclopentane-1-carboxylate

ethyl 3-iodo-4-octoxycyclopentane-1-carboxylate (PubChem CID 114773581) has the molecular formula C16H29IO3 and a molecular weight of 396.31 g/mol. Its IUPAC name is ethyl 3-iodo-4-octoxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-iodo-4-octoxycyclopentane-1-carboxylate
PubChem CID114773581
Molecular FormulaC16H29IO3
Molecular Weight396.31 g/mol
Exact Mass396.12
IUPAC Nameethyl 3-iodo-4-octoxycyclopentane-1-carboxylate
SMILESCCCCCCCCOC1CC(C(=O)OCC)CC1I
InChIInChI=1S/C16H29IO3/c1-3-5-6-7-8-9-10-20-15-12-13(11-14(15)17)16(18)19-4-2/h13-15H,3-12H2,1-2H3
InChIKeyMJIXZLWHYRBPSL-UHFFFAOYSA-N
XLogP4.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(2,6-dimethyloxan-4-yl)oxy-4-iodocyclopentane-1-carboxylate
CID 114775074
ethyl 3-iodo-4-pentan-2-yloxycyclopentane-1-carboxylate
CID 102984554
ethyl 3-iodo-4-(oxan-2-ylmethoxy)cyclopentane-1-carboxylate
CID 114772682
ethyl 3-iodo-4-(3-methylbutan-2-yloxy)cyclopentane-1-carboxylate
CID 114774705
ethyl 3-[(2-fluorophenyl)methoxy]-4-iodocyclopentane-1-carboxylate
CID 114774198
ethyl 3-iodo-4-(3,3,5-trimethylcyclohexyl)oxycyclopentane-1-carboxylate
CID 114773343
3,5-bis(nonoxycarbonyl)cyclohexane-1-carboxylic acid
CID 23443930
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-4-octoxycyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-iodo-4-octoxycyclopentane-1-carboxylate (CID 114773581) is ethyl 3-iodo-4-octoxycyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-iodo-4-octoxycyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-iodo-4-octoxycyclopentane-1-carboxylate is CCCCCCCCOC1CC(C(=O)OCC)CC1I.
What is the InChIKey of ethyl 3-iodo-4-octoxycyclopentane-1-carboxylate?
The InChIKey is MJIXZLWHYRBPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29IO3/c1-3-5-6-7-8-9-10-20-15-12-13(11-14(15)17)16(18)19-4-2/h13-15H,3-12H2,1-2H3.
What are the key properties of ethyl 3-iodo-4-octoxycyclopentane-1-carboxylate?
ethyl 3-iodo-4-octoxycyclopentane-1-carboxylate has a molecular weight of 396.31 g/mol, XLogP of 4.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-4-octoxycyclopentane-1-carboxylate is sourced from PubChem (CID 114773581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).