3-methyl-1-(trichloromethoxy)butan-1-ol

C6H11Cl3O2 — CID 175170617

IUPAC3-methyl-1-(trichloromethoxy)butan-1-ol
SMILESCC(C)CC(O)OC(Cl)(Cl)Cl
InChIInChI=1S/C6H11Cl3O2/c1-4(2)3-5(10)11-6(7,8)9/h4-5,10H,3H2,1-2H3
InChIKeyNZYVPPCDZXHYSB-UHFFFAOYSA-N
MW221.51 g/mol
LogP2.70
Rot. Bonds3

About 3-methyl-1-(trichloromethoxy)butan-1-ol

3-methyl-1-(trichloromethoxy)butan-1-ol (PubChem CID 175170617) has the molecular formula C6H11Cl3O2 and a molecular weight of 221.51 g/mol. Its IUPAC name is 3-methyl-1-(trichloromethoxy)butan-1-ol.

Molecular Properties

Compound Name3-methyl-1-(trichloromethoxy)butan-1-ol
PubChem CID175170617
Molecular FormulaC6H11Cl3O2
Molecular Weight221.51 g/mol
Exact Mass219.98
IUPAC Name3-methyl-1-(trichloromethoxy)butan-1-ol
SMILESCC(C)CC(O)OC(Cl)(Cl)Cl
InChIInChI=1S/C6H11Cl3O2/c1-4(2)3-5(10)11-6(7,8)9/h4-5,10H,3H2,1-2H3
InChIKeyNZYVPPCDZXHYSB-UHFFFAOYSA-N
XLogP2.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[(2-methylpropan-2-yl)oxy]butan-1-ol
CID 87926743
2-(trichloromethoxy)propane
CID 87418636
1-(2,2,2-trichloroethoxy)ethanol
CID 20975529
(2S)-1-chloro-4-methylpentan-2-ol
CID 641049
(2S)-4-methylpentane-1,2-diol;sulfane
CID 159079830
2-chloro-5-methylhexan-3-ol
CID 116863615
(2R)-1,1-difluoro-4-methylpentan-2-ol
CID 171795425
(4R,6R)-2,8-dimethylnonane-4,6-diol
CID 15640449
methane;(2R)-4-methylpentan-2-ol
CID 159585988
4-methylpentan-2-ol;titanium
CID 158071265
4-methylpentan-2-ol;zinc
CID 158419154
2,4-dimethylpentane
CID 157050020

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(trichloromethoxy)butan-1-ol?
The IUPAC name of 3-methyl-1-(trichloromethoxy)butan-1-ol (CID 175170617) is 3-methyl-1-(trichloromethoxy)butan-1-ol.
What is the SMILES notation for 3-methyl-1-(trichloromethoxy)butan-1-ol?
The canonical SMILES for 3-methyl-1-(trichloromethoxy)butan-1-ol is CC(C)CC(O)OC(Cl)(Cl)Cl.
What is the InChIKey of 3-methyl-1-(trichloromethoxy)butan-1-ol?
The InChIKey is NZYVPPCDZXHYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11Cl3O2/c1-4(2)3-5(10)11-6(7,8)9/h4-5,10H,3H2,1-2H3.
What are the key properties of 3-methyl-1-(trichloromethoxy)butan-1-ol?
3-methyl-1-(trichloromethoxy)butan-1-ol has a molecular weight of 221.51 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(trichloromethoxy)butan-1-ol is sourced from PubChem (CID 175170617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).