3-(2-chloro-5-methylphenoxy)-2,2-dimethoxypropan-1-ol

C12H17ClO4 — CID 176910307

IUPAC3-(2-chloro-5-methylphenoxy)-2,2-dimethoxypropan-1-ol
SMILESCOC(CO)(COc1cc(C)ccc1Cl)OC
InChIInChI=1S/C12H17ClO4/c1-9-4-5-10(13)11(6-9)17-8-12(7-14,15-2)16-3/h4-6,14H,7-8H2,1-3H3
InChIKeyQGAJNWTYVIBGRG-UHFFFAOYSA-N
MW260.72 g/mol
LogP2.01
Rot. Bonds6

About 3-(2-chloro-5-methylphenoxy)-2,2-dimethoxypropan-1-ol

3-(2-chloro-5-methylphenoxy)-2,2-dimethoxypropan-1-ol (PubChem CID 176910307) has the molecular formula C12H17ClO4 and a molecular weight of 260.72 g/mol. Its IUPAC name is 3-(2-chloro-5-methylphenoxy)-2,2-dimethoxypropan-1-ol.

Molecular Properties

Compound Name3-(2-chloro-5-methylphenoxy)-2,2-dimethoxypropan-1-ol
PubChem CID176910307
Molecular FormulaC12H17ClO4
Molecular Weight260.72 g/mol
Exact Mass260.08
IUPAC Name3-(2-chloro-5-methylphenoxy)-2,2-dimethoxypropan-1-ol
SMILESCOC(CO)(COc1cc(C)ccc1Cl)OC
InChIInChI=1S/C12H17ClO4/c1-9-4-5-10(13)11(6-9)17-8-12(7-14,15-2)16-3/h4-6,14H,7-8H2,1-3H3
InChIKeyQGAJNWTYVIBGRG-UHFFFAOYSA-N
XLogP2.01
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.72
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-chloro-5-methylphenoxy)-2,2-dimethoxypropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-amino-3-(2-chloro-5-methylphenoxy)-2-methylpropan-2-ol
CID 82023075
2-[2-(2-chloro-5-methylphenoxy)ethoxy]ethanol
CID 61075702
2-[(2-chloro-5-methylphenoxy)methyl]prop-2-en-1-amine
CID 103066931
1-chloro-2-[3-(2-methoxy-4-methylphenoxy)propoxy]-4-methylbenzene
CID 2899624
methyl 3-(2-chloro-4-methylphenoxy)-2,2-dimethylpropanoate
CID 79622455
N-(4-acetamidophenyl)-2-(2-chloro-5-methylphenoxy)acetamide
CID 7731856
2-(2-chloro-5-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403512
N-[2-(2-chloro-5-methylphenoxy)ethyl]-4-methylaniline
CID 55195145
2-(2-chloro-5-methylphenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 78770055
2-(2-chloro-5-methylphenoxy)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)acetamide
CID 103933583
bis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane
CID 158628534
1-chloro-4-methyl-2-(3-methylsulfonylpropoxy)benzene
CID 71879390

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-methylphenoxy)-2,2-dimethoxypropan-1-ol?
The IUPAC name of 3-(2-chloro-5-methylphenoxy)-2,2-dimethoxypropan-1-ol (CID 176910307) is 3-(2-chloro-5-methylphenoxy)-2,2-dimethoxypropan-1-ol.
What is the SMILES notation for 3-(2-chloro-5-methylphenoxy)-2,2-dimethoxypropan-1-ol?
The canonical SMILES for 3-(2-chloro-5-methylphenoxy)-2,2-dimethoxypropan-1-ol is COC(CO)(COc1cc(C)ccc1Cl)OC.
What is the InChIKey of 3-(2-chloro-5-methylphenoxy)-2,2-dimethoxypropan-1-ol?
The InChIKey is QGAJNWTYVIBGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO4/c1-9-4-5-10(13)11(6-9)17-8-12(7-14,15-2)16-3/h4-6,14H,7-8H2,1-3H3.
What are the key properties of 3-(2-chloro-5-methylphenoxy)-2,2-dimethoxypropan-1-ol?
3-(2-chloro-5-methylphenoxy)-2,2-dimethoxypropan-1-ol has a molecular weight of 260.72 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-methylphenoxy)-2,2-dimethoxypropan-1-ol is sourced from PubChem (CID 176910307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).