4-(chloromethyl)-2,3-dimethoxyhexane

C9H19ClO2 — CID 121276899

IUPAC4-(chloromethyl)-2,3-dimethoxyhexane
SMILESCCC(CCl)C(OC)C(C)OC
InChIInChI=1S/C9H19ClO2/c1-5-8(6-10)9(12-4)7(2)11-3/h7-9H,5-6H2,1-4H3
InChIKeyLULCBTPDKQAXJH-UHFFFAOYSA-N
MW194.70 g/mol
LogP2.30
Rot. Bonds6

About 4-(chloromethyl)-2,3-dimethoxyhexane

4-(chloromethyl)-2,3-dimethoxyhexane (PubChem CID 121276899) has the molecular formula C9H19ClO2 and a molecular weight of 194.70 g/mol. Its IUPAC name is 4-(chloromethyl)-2,3-dimethoxyhexane.

Molecular Properties

Compound Name4-(chloromethyl)-2,3-dimethoxyhexane
PubChem CID121276899
Molecular FormulaC9H19ClO2
Molecular Weight194.70 g/mol
Exact Mass194.11
IUPAC Name4-(chloromethyl)-2,3-dimethoxyhexane
SMILESCCC(CCl)C(OC)C(C)OC
InChIInChI=1S/C9H19ClO2/c1-5-8(6-10)9(12-4)7(2)11-3/h7-9H,5-6H2,1-4H3
InChIKeyLULCBTPDKQAXJH-UHFFFAOYSA-N
XLogP2.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.70
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2,3-dimethoxyhexane?
The IUPAC name of 4-(chloromethyl)-2,3-dimethoxyhexane (CID 121276899) is 4-(chloromethyl)-2,3-dimethoxyhexane.
What is the SMILES notation for 4-(chloromethyl)-2,3-dimethoxyhexane?
The canonical SMILES for 4-(chloromethyl)-2,3-dimethoxyhexane is CCC(CCl)C(OC)C(C)OC.
What is the InChIKey of 4-(chloromethyl)-2,3-dimethoxyhexane?
The InChIKey is LULCBTPDKQAXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO2/c1-5-8(6-10)9(12-4)7(2)11-3/h7-9H,5-6H2,1-4H3.
What are the key properties of 4-(chloromethyl)-2,3-dimethoxyhexane?
4-(chloromethyl)-2,3-dimethoxyhexane has a molecular weight of 194.70 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2,3-dimethoxyhexane is sourced from PubChem (CID 121276899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).