ethyl 3-iodo-4-(oxan-2-ylmethoxy)cyclopentane-1-carboxylate

C14H23IO4 — CID 114772682

IUPACethyl 3-iodo-4-(oxan-2-ylmethoxy)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(I)C(OCC2CCCCO2)C1
InChIInChI=1S/C14H23IO4/c1-2-17-14(16)10-7-12(15)13(8-10)19-9-11-5-3-4-6-18-11/h10-13H,2-9H2,1H3
InChIKeyDRYLBPLZTDJYLV-UHFFFAOYSA-N
MW382.24 g/mol
LogP2.72
Rot. Bonds5

About ethyl 3-iodo-4-(oxan-2-ylmethoxy)cyclopentane-1-carboxylate

ethyl 3-iodo-4-(oxan-2-ylmethoxy)cyclopentane-1-carboxylate (PubChem CID 114772682) has the molecular formula C14H23IO4 and a molecular weight of 382.24 g/mol. Its IUPAC name is ethyl 3-iodo-4-(oxan-2-ylmethoxy)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-iodo-4-(oxan-2-ylmethoxy)cyclopentane-1-carboxylate
PubChem CID114772682
Molecular FormulaC14H23IO4
Molecular Weight382.24 g/mol
Exact Mass382.06
IUPAC Nameethyl 3-iodo-4-(oxan-2-ylmethoxy)cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(I)C(OCC2CCCCO2)C1
InChIInChI=1S/C14H23IO4/c1-2-17-14(16)10-7-12(15)13(8-10)19-9-11-5-3-4-6-18-11/h10-13H,2-9H2,1H3
InChIKeyDRYLBPLZTDJYLV-UHFFFAOYSA-N
XLogP2.72
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.24
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-octoxycyclopentane-1-carboxylate
CID 114773581
ethyl 3-(2,6-dimethyloxan-4-yl)oxy-4-iodocyclopentane-1-carboxylate
CID 114775074
ethyl 3-iodo-4-(3-methylbutan-2-yloxy)cyclopentane-1-carboxylate
CID 114774705
oxan-2-ylmethyl 3-aminocyclohexane-1-carboxylate
CID 55148465
ethyl 2-(oxepan-2-yl)acetate
CID 14174537
ethyl 2,2-difluoro-2-(oxan-2-ylmethoxy)acetate
CID 66455223
2-(2-methoxyethoxy)-3-(oxan-2-ylmethoxy)cyclobutan-1-ol
CID 114032146
ethyl 3-iodo-4-pentan-2-yloxycyclopentane-1-carboxylate
CID 102984554
ethyl 3-[(2-fluorophenyl)methoxy]-4-iodocyclopentane-1-carboxylate
CID 114774198
ethyl 2-methoxy-3-(oxan-2-yl)propanoate
CID 10727451
ethyl 2-(oxan-2-ylmethyl)-3-oxobutanoate
CID 15304158
2-(2-methoxyethoxy)-3-(oxan-2-ylmethoxy)cyclobutan-1-amine
CID 114032274

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-4-(oxan-2-ylmethoxy)cyclopentane-1-carboxylate?
The IUPAC name of ethyl 3-iodo-4-(oxan-2-ylmethoxy)cyclopentane-1-carboxylate (CID 114772682) is ethyl 3-iodo-4-(oxan-2-ylmethoxy)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 3-iodo-4-(oxan-2-ylmethoxy)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl 3-iodo-4-(oxan-2-ylmethoxy)cyclopentane-1-carboxylate is CCOC(=O)C1CC(I)C(OCC2CCCCO2)C1.
What is the InChIKey of ethyl 3-iodo-4-(oxan-2-ylmethoxy)cyclopentane-1-carboxylate?
The InChIKey is DRYLBPLZTDJYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23IO4/c1-2-17-14(16)10-7-12(15)13(8-10)19-9-11-5-3-4-6-18-11/h10-13H,2-9H2,1H3.
What are the key properties of ethyl 3-iodo-4-(oxan-2-ylmethoxy)cyclopentane-1-carboxylate?
ethyl 3-iodo-4-(oxan-2-ylmethoxy)cyclopentane-1-carboxylate has a molecular weight of 382.24 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-4-(oxan-2-ylmethoxy)cyclopentane-1-carboxylate is sourced from PubChem (CID 114772682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).