ethyl 2-[5-(iodomethyl)-4-methyloxolan-2-yl]acetate

C10H17IO3 — CID 158184945

IUPACethyl 2-[5-(iodomethyl)-4-methyloxolan-2-yl]acetate
SMILESCCOC(=O)CC1CC(C)C(CI)O1
InChIInChI=1S/C10H17IO3/c1-3-13-10(12)5-8-4-7(2)9(6-11)14-8/h7-9H,3-6H2,1-2H3
InChIKeySUKYSSLJRFHUFZ-UHFFFAOYSA-N
MW312.15 g/mol
LogP2.17
Rot. Bonds4

About ethyl 2-[5-(iodomethyl)-4-methyloxolan-2-yl]acetate

ethyl 2-[5-(iodomethyl)-4-methyloxolan-2-yl]acetate (PubChem CID 158184945) has the molecular formula C10H17IO3 and a molecular weight of 312.15 g/mol. Its IUPAC name is ethyl 2-[5-(iodomethyl)-4-methyloxolan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(iodomethyl)-4-methyloxolan-2-yl]acetate
PubChem CID158184945
Molecular FormulaC10H17IO3
Molecular Weight312.15 g/mol
Exact Mass312.02
IUPAC Nameethyl 2-[5-(iodomethyl)-4-methyloxolan-2-yl]acetate
SMILESCCOC(=O)CC1CC(C)C(CI)O1
InChIInChI=1S/C10H17IO3/c1-3-13-10(12)5-8-4-7(2)9(6-11)14-8/h7-9H,3-6H2,1-2H3
InChIKeySUKYSSLJRFHUFZ-UHFFFAOYSA-N
XLogP2.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.15
LogP ≤ 52.17
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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(iodomethyl)-4-methyloxolan-2-yl]acetate?
The IUPAC name of ethyl 2-[5-(iodomethyl)-4-methyloxolan-2-yl]acetate (CID 158184945) is ethyl 2-[5-(iodomethyl)-4-methyloxolan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-(iodomethyl)-4-methyloxolan-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-(iodomethyl)-4-methyloxolan-2-yl]acetate is CCOC(=O)CC1CC(C)C(CI)O1.
What is the InChIKey of ethyl 2-[5-(iodomethyl)-4-methyloxolan-2-yl]acetate?
The InChIKey is SUKYSSLJRFHUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17IO3/c1-3-13-10(12)5-8-4-7(2)9(6-11)14-8/h7-9H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[5-(iodomethyl)-4-methyloxolan-2-yl]acetate?
ethyl 2-[5-(iodomethyl)-4-methyloxolan-2-yl]acetate has a molecular weight of 312.15 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(iodomethyl)-4-methyloxolan-2-yl]acetate is sourced from PubChem (CID 158184945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).