3-(chloromethyl)-3-(3-methoxypropyl)oxolane

C9H17ClO2 — CID 66036599

IUPAC3-(chloromethyl)-3-(3-methoxypropyl)oxolane
SMILESCOCCCC1(CCl)CCOC1
InChIInChI=1S/C9H17ClO2/c1-11-5-2-3-9(7-10)4-6-12-8-9/h2-8H2,1H3
InChIKeyLJRYNNWXNCQDPO-UHFFFAOYSA-N
MW192.69 g/mol
LogP2.06
Rot. Bonds5

About 3-(chloromethyl)-3-(3-methoxypropyl)oxolane

3-(chloromethyl)-3-(3-methoxypropyl)oxolane (PubChem CID 66036599) has the molecular formula C9H17ClO2 and a molecular weight of 192.69 g/mol. Its IUPAC name is 3-(chloromethyl)-3-(3-methoxypropyl)oxolane.

Molecular Properties

Compound Name3-(chloromethyl)-3-(3-methoxypropyl)oxolane
PubChem CID66036599
Molecular FormulaC9H17ClO2
Molecular Weight192.69 g/mol
Exact Mass192.09
IUPAC Name3-(chloromethyl)-3-(3-methoxypropyl)oxolane
SMILESCOCCCC1(CCl)CCOC1
InChIInChI=1S/C9H17ClO2/c1-11-5-2-3-9(7-10)4-6-12-8-9/h2-8H2,1H3
InChIKeyLJRYNNWXNCQDPO-UHFFFAOYSA-N
XLogP2.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.69
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-3-(3-methoxypropyl)oxolane?
The IUPAC name of 3-(chloromethyl)-3-(3-methoxypropyl)oxolane (CID 66036599) is 3-(chloromethyl)-3-(3-methoxypropyl)oxolane.
What is the SMILES notation for 3-(chloromethyl)-3-(3-methoxypropyl)oxolane?
The canonical SMILES for 3-(chloromethyl)-3-(3-methoxypropyl)oxolane is COCCCC1(CCl)CCOC1.
What is the InChIKey of 3-(chloromethyl)-3-(3-methoxypropyl)oxolane?
The InChIKey is LJRYNNWXNCQDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClO2/c1-11-5-2-3-9(7-10)4-6-12-8-9/h2-8H2,1H3.
What are the key properties of 3-(chloromethyl)-3-(3-methoxypropyl)oxolane?
3-(chloromethyl)-3-(3-methoxypropyl)oxolane has a molecular weight of 192.69 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-3-(3-methoxypropyl)oxolane is sourced from PubChem (CID 66036599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).