ethyl 3-iodo-4-(3,3,5-trimethylcyclohexyl)oxycyclopentane-1-carboxylate

C17H29IO3 — CID 114773343

IUPACethyl 3-iodo-4-(3,3,5-trimethylcyclohexyl)oxycyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(I)C(OC2CC(C)CC(C)(C)C2)C1
InChIInChI=1S/C17H29IO3/c1-5-20-16(19)12-7-14(18)15(8-12)21-13-6-11(2)9-17(3,4)10-13/h11-15H,5-10H2,1-4H3
InChIKeyVJJMIUYDQPIRSA-UHFFFAOYSA-N
MW408.32 g/mol
LogP4.36
Rot. Bonds4

About ethyl 3-iodo-4-(3,3,5-trimethylcyclohexyl)oxycyclopentane-1-carboxylate

ethyl 3-iodo-4-(3,3,5-trimethylcyclohexyl)oxycyclopentane-1-carboxylate (PubChem CID 114773343) has the molecular formula C17H29IO3 and a molecular weight of 408.32 g/mol. Its IUPAC name is ethyl 3-iodo-4-(3,3,5-trimethylcyclohexyl)oxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-iodo-4-(3,3,5-trimethylcyclohexyl)oxycyclopentane-1-carboxylate
PubChem CID114773343
Molecular FormulaC17H29IO3
Molecular Weight408.32 g/mol
Exact Mass408.12
IUPAC Nameethyl 3-iodo-4-(3,3,5-trimethylcyclohexyl)oxycyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(I)C(OC2CC(C)CC(C)(C)C2)C1
InChIInChI=1S/C17H29IO3/c1-5-20-16(19)12-7-14(18)15(8-12)21-13-6-11(2)9-17(3,4)10-13/h11-15H,5-10H2,1-4H3
InChIKeyVJJMIUYDQPIRSA-UHFFFAOYSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.32
LogP ≤ 54.36
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-(2,6-dimethyloxan-4-yl)oxy-4-iodocyclopentane-1-carboxylate
CID 114775074
ethyl 3-iodo-4-octoxycyclopentane-1-carboxylate
CID 114773581
ethyl 3-iodo-4-(3-methylbutan-2-yloxy)cyclopentane-1-carboxylate
CID 114774705
ethyl 3-iodo-4-pentan-2-yloxycyclopentane-1-carboxylate
CID 102984554
3-(3,3,5-trimethylcyclohexyl)oxycyclobutan-1-ol
CID 66368346
ethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate
CID 103484900
N-ethyl-3-(3,3,5-trimethylcyclohexyl)oxycyclobutan-1-amine
CID 66357222
(3,3,5-trimethylcyclohexyl) 4-hydroxycyclohexane-1-carboxylate
CID 71616044
2-ethyl-2-methyl-3-(3,3,5-trimethylcyclohexyl)oxycyclobutan-1-amine
CID 66357421
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-4-(3,3,5-trimethylcyclohexyl)oxycyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-iodo-4-(3,3,5-trimethylcyclohexyl)oxycyclopentane-1-carboxylate (CID 114773343) is ethyl 3-iodo-4-(3,3,5-trimethylcyclohexyl)oxycyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-iodo-4-(3,3,5-trimethylcyclohexyl)oxycyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-iodo-4-(3,3,5-trimethylcyclohexyl)oxycyclopentane-1-carboxylate is CCOC(=O)C1CC(I)C(OC2CC(C)CC(C)(C)C2)C1.
What is the InChIKey of ethyl 3-iodo-4-(3,3,5-trimethylcyclohexyl)oxycyclopentane-1-carboxylate?
The InChIKey is VJJMIUYDQPIRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29IO3/c1-5-20-16(19)12-7-14(18)15(8-12)21-13-6-11(2)9-17(3,4)10-13/h11-15H,5-10H2,1-4H3.
What are the key properties of ethyl 3-iodo-4-(3,3,5-trimethylcyclohexyl)oxycyclopentane-1-carboxylate?
ethyl 3-iodo-4-(3,3,5-trimethylcyclohexyl)oxycyclopentane-1-carboxylate has a molecular weight of 408.32 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-4-(3,3,5-trimethylcyclohexyl)oxycyclopentane-1-carboxylate is sourced from PubChem (CID 114773343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).