3-[2-butoxyethoxy(chloro)methyl]pentane

C12H25ClO2 — CID 23124339

IUPAC3-[2-butoxyethoxy(chloro)methyl]pentane
SMILESCCCCOCCOC(Cl)C(CC)CC
InChIInChI=1S/C12H25ClO2/c1-4-7-8-14-9-10-15-12(13)11(5-2)6-3/h11-12H,4-10H2,1-3H3
InChIKeyZHAAQRJINICUIT-UHFFFAOYSA-N
MW236.78 g/mol
LogP3.82
Rot. Bonds10

About 3-[2-butoxyethoxy(chloro)methyl]pentane

3-[2-butoxyethoxy(chloro)methyl]pentane (PubChem CID 23124339) has the molecular formula C12H25ClO2 and a molecular weight of 236.78 g/mol. Its IUPAC name is 3-[2-butoxyethoxy(chloro)methyl]pentane.

Molecular Properties

Compound Name3-[2-butoxyethoxy(chloro)methyl]pentane
PubChem CID23124339
Molecular FormulaC12H25ClO2
Molecular Weight236.78 g/mol
Exact Mass236.15
IUPAC Name3-[2-butoxyethoxy(chloro)methyl]pentane
SMILESCCCCOCCOC(Cl)C(CC)CC
InChIInChI=1S/C12H25ClO2/c1-4-7-8-14-9-10-15-12(13)11(5-2)6-3/h11-12H,4-10H2,1-3H3
InChIKeyZHAAQRJINICUIT-UHFFFAOYSA-N
XLogP3.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.78
LogP ≤ 53.82
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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Related Compounds

2-(4-Chlorobutoxy)-1-(2-methylpropoxy)butane
CID 14551756
1-Chloro-2-methylpropane;1-methoxy-2-(2-methoxyethoxy)ethane
CID 18952740
3-[Chloro(2-methylbutan-2-yloxy)methyl]pentane
CID 23124336
3-[Chloro(2-methylpropoxy)methyl]pentane
CID 23124338
3-[Chloro(2-methoxyethoxy)methyl]pentane
CID 23124360
3-[Chloro(2-ethoxyethoxy)methyl]pentane
CID 23124382
1-Chloro-1-(2-ethoxyethoxy)-2-methylbutane
CID 23124391
3-[Chloro(pentoxy)methyl]pentane
CID 23124416
3-[Chloro(3-methylbutoxy)methyl]pentane
CID 23124417
3-[Chloro(4-methylpentoxy)methyl]pentane
CID 23124418
1-Chloro-2-methyl-1-(2-methylpropoxy)butane
CID 23124420
3-[Chloro(propoxy)methyl]pentane
CID 23124433

Frequently Asked Questions

What is the IUPAC name of 3-[2-butoxyethoxy(chloro)methyl]pentane?
The IUPAC name of 3-[2-butoxyethoxy(chloro)methyl]pentane (CID 23124339) is 3-[2-butoxyethoxy(chloro)methyl]pentane.
What is the SMILES notation for 3-[2-butoxyethoxy(chloro)methyl]pentane?
The canonical SMILES for 3-[2-butoxyethoxy(chloro)methyl]pentane is CCCCOCCOC(Cl)C(CC)CC.
What is the InChIKey of 3-[2-butoxyethoxy(chloro)methyl]pentane?
The InChIKey is ZHAAQRJINICUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClO2/c1-4-7-8-14-9-10-15-12(13)11(5-2)6-3/h11-12H,4-10H2,1-3H3.
What are the key properties of 3-[2-butoxyethoxy(chloro)methyl]pentane?
3-[2-butoxyethoxy(chloro)methyl]pentane has a molecular weight of 236.78 g/mol, XLogP of 3.82, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-butoxyethoxy(chloro)methyl]pentane is sourced from PubChem (CID 23124339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).