1-chloro-3-iodo-2-methyl-2-(2-propan-2-yloxyethoxy)propane

C9H18ClIO2 — CID 114773054

IUPAC1-chloro-3-iodo-2-methyl-2-(2-propan-2-yloxyethoxy)propane
SMILESCC(C)OCCOC(C)(CCl)CI
InChIInChI=1S/C9H18ClIO2/c1-8(2)12-4-5-13-9(3,6-10)7-11/h8H,4-7H2,1-3H3
InChIKeyDORZXIQDGRYRGL-UHFFFAOYSA-N
MW320.60 g/mol
LogP2.86
Rot. Bonds7

About 1-chloro-3-iodo-2-methyl-2-(2-propan-2-yloxyethoxy)propane

1-chloro-3-iodo-2-methyl-2-(2-propan-2-yloxyethoxy)propane (PubChem CID 114773054) has the molecular formula C9H18ClIO2 and a molecular weight of 320.60 g/mol. Its IUPAC name is 1-chloro-3-iodo-2-methyl-2-(2-propan-2-yloxyethoxy)propane.

Molecular Properties

Compound Name1-chloro-3-iodo-2-methyl-2-(2-propan-2-yloxyethoxy)propane
PubChem CID114773054
Molecular FormulaC9H18ClIO2
Molecular Weight320.60 g/mol
Exact Mass320.00
IUPAC Name1-chloro-3-iodo-2-methyl-2-(2-propan-2-yloxyethoxy)propane
SMILESCC(C)OCCOC(C)(CCl)CI
InChIInChI=1S/C9H18ClIO2/c1-8(2)12-4-5-13-9(3,6-10)7-11/h8H,4-7H2,1-3H3
InChIKeyDORZXIQDGRYRGL-UHFFFAOYSA-N
XLogP2.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.60
LogP ≤ 52.86
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-iodo-2-methyl-2-(2-propan-2-yloxyethoxy)propane?
The IUPAC name of 1-chloro-3-iodo-2-methyl-2-(2-propan-2-yloxyethoxy)propane (CID 114773054) is 1-chloro-3-iodo-2-methyl-2-(2-propan-2-yloxyethoxy)propane.
What is the SMILES notation for 1-chloro-3-iodo-2-methyl-2-(2-propan-2-yloxyethoxy)propane?
The canonical SMILES for 1-chloro-3-iodo-2-methyl-2-(2-propan-2-yloxyethoxy)propane is CC(C)OCCOC(C)(CCl)CI.
What is the InChIKey of 1-chloro-3-iodo-2-methyl-2-(2-propan-2-yloxyethoxy)propane?
The InChIKey is DORZXIQDGRYRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClIO2/c1-8(2)12-4-5-13-9(3,6-10)7-11/h8H,4-7H2,1-3H3.
What are the key properties of 1-chloro-3-iodo-2-methyl-2-(2-propan-2-yloxyethoxy)propane?
1-chloro-3-iodo-2-methyl-2-(2-propan-2-yloxyethoxy)propane has a molecular weight of 320.60 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-iodo-2-methyl-2-(2-propan-2-yloxyethoxy)propane is sourced from PubChem (CID 114773054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).