3-[chloro(propoxy)methyl]pentane

C9H19ClO — CID 23124433

IUPAC3-[chloro(propoxy)methyl]pentane
SMILESCCCOC(Cl)C(CC)CC
InChIInChI=1S/C9H19ClO/c1-4-7-11-9(10)8(5-2)6-3/h8-9H,4-7H2,1-3H3
InChIKeyDJLZZBSZRQCLFJ-UHFFFAOYSA-N
MW178.70 g/mol
LogP3.41
Rot. Bonds6

About 3-[chloro(propoxy)methyl]pentane

3-[chloro(propoxy)methyl]pentane (PubChem CID 23124433) has the molecular formula C9H19ClO and a molecular weight of 178.70 g/mol. Its IUPAC name is 3-[chloro(propoxy)methyl]pentane.

Molecular Properties

Compound Name3-[chloro(propoxy)methyl]pentane
PubChem CID23124433
Molecular FormulaC9H19ClO
Molecular Weight178.70 g/mol
Exact Mass178.11
IUPAC Name3-[chloro(propoxy)methyl]pentane
SMILESCCCOC(Cl)C(CC)CC
InChIInChI=1S/C9H19ClO/c1-4-7-11-9(10)8(5-2)6-3/h8-9H,4-7H2,1-3H3
InChIKeyDJLZZBSZRQCLFJ-UHFFFAOYSA-N
XLogP3.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.70
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

CID 12438357
CID 12438357
CID 61733488
CID 61733488
CID 82790201
CID 82790201
CID 82954092
CID 82954092
CID 152569749
CID 152569749
CID 13748137
CID 13748137
CID 13748140
CID 13748140
CID 15191827
CID 15191827
CID 21515989
CID 21515989
CID 21698374
CID 21698374
CID 22002810
CID 22002810
CID 23124325
CID 23124325

Frequently Asked Questions

What is the IUPAC name of 3-[chloro(propoxy)methyl]pentane?
The IUPAC name of 3-[chloro(propoxy)methyl]pentane (CID 23124433) is 3-[chloro(propoxy)methyl]pentane.
What is the SMILES notation for 3-[chloro(propoxy)methyl]pentane?
The canonical SMILES for 3-[chloro(propoxy)methyl]pentane is CCCOC(Cl)C(CC)CC.
What is the InChIKey of 3-[chloro(propoxy)methyl]pentane?
The InChIKey is DJLZZBSZRQCLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClO/c1-4-7-11-9(10)8(5-2)6-3/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-[chloro(propoxy)methyl]pentane?
3-[chloro(propoxy)methyl]pentane has a molecular weight of 178.70 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[chloro(propoxy)methyl]pentane is sourced from PubChem (CID 23124433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).