3-(2-chloro-4-methylphenyl)-1,1-dimethoxy-2-methylpropan-2-ol

C13H19ClO3 — CID 106866435

IUPAC3-(2-chloro-4-methylphenyl)-1,1-dimethoxy-2-methylpropan-2-ol
SMILESCOC(OC)C(C)(O)Cc1ccc(C)cc1Cl
InChIInChI=1S/C13H19ClO3/c1-9-5-6-10(11(14)7-9)8-13(2,15)12(16-3)17-4/h5-7,12,15H,8H2,1-4H3
InChIKeyYRKABCWJHVNHIH-UHFFFAOYSA-N
MW258.74 g/mol
LogP2.56
Rot. Bonds5

About 3-(2-chloro-4-methylphenyl)-1,1-dimethoxy-2-methylpropan-2-ol

3-(2-chloro-4-methylphenyl)-1,1-dimethoxy-2-methylpropan-2-ol (PubChem CID 106866435) has the molecular formula C13H19ClO3 and a molecular weight of 258.74 g/mol. Its IUPAC name is 3-(2-chloro-4-methylphenyl)-1,1-dimethoxy-2-methylpropan-2-ol.

Molecular Properties

Compound Name3-(2-chloro-4-methylphenyl)-1,1-dimethoxy-2-methylpropan-2-ol
PubChem CID106866435
Molecular FormulaC13H19ClO3
Molecular Weight258.74 g/mol
Exact Mass258.10
IUPAC Name3-(2-chloro-4-methylphenyl)-1,1-dimethoxy-2-methylpropan-2-ol
SMILESCOC(OC)C(C)(O)Cc1ccc(C)cc1Cl
InChIInChI=1S/C13H19ClO3/c1-9-5-6-10(11(14)7-9)8-13(2,15)12(16-3)17-4/h5-7,12,15H,8H2,1-4H3
InChIKeyYRKABCWJHVNHIH-UHFFFAOYSA-N
XLogP2.56
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.74
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dichlorophenyl)-1,1-dimethoxy-2-methylpropan-2-ol
CID 66037663
1-(2-chloro-4-methylphenyl)-2-(3,5-dimethylphenyl)propan-2-ol
CID 106866548
5-amino-1-(2-chloro-4-methylphenyl)-2-(methoxymethyl)pentan-2-ol
CID 106866698
1-(2-chloro-4-methylphenyl)-3-methylpentane-2,3-diol
CID 106867632
1,1-dimethoxy-2-methyl-3-(2,4,6-trimethylphenyl)propan-2-ol
CID 66039335
1-(2-chloro-4-methylphenyl)-2-(4-ethylphenyl)propan-2-ol
CID 106866102
1-(2-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 65146783
2-(2-bromophenyl)-1-(2-chloro-4-methylphenyl)propan-2-ol
CID 106866065
1-(2,4-dichlorophenyl)-2-(2,5-dimethylphenyl)propan-2-ol
CID 65146932
1-(2-chloro-4-methylphenyl)-3-ethyl-3-methoxypentan-2-ol
CID 106867588
1-(2-chloro-4-methylphenyl)-4-methoxy-3-methylbutan-2-ol
CID 106866649
1-[(2-chloro-4-methylphenyl)methylamino]-2-methylpropan-2-ol
CID 106862762

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylphenyl)-1,1-dimethoxy-2-methylpropan-2-ol?
The IUPAC name of 3-(2-chloro-4-methylphenyl)-1,1-dimethoxy-2-methylpropan-2-ol (CID 106866435) is 3-(2-chloro-4-methylphenyl)-1,1-dimethoxy-2-methylpropan-2-ol.
What is the SMILES notation for 3-(2-chloro-4-methylphenyl)-1,1-dimethoxy-2-methylpropan-2-ol?
The canonical SMILES for 3-(2-chloro-4-methylphenyl)-1,1-dimethoxy-2-methylpropan-2-ol is COC(OC)C(C)(O)Cc1ccc(C)cc1Cl.
What is the InChIKey of 3-(2-chloro-4-methylphenyl)-1,1-dimethoxy-2-methylpropan-2-ol?
The InChIKey is YRKABCWJHVNHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO3/c1-9-5-6-10(11(14)7-9)8-13(2,15)12(16-3)17-4/h5-7,12,15H,8H2,1-4H3.
What are the key properties of 3-(2-chloro-4-methylphenyl)-1,1-dimethoxy-2-methylpropan-2-ol?
3-(2-chloro-4-methylphenyl)-1,1-dimethoxy-2-methylpropan-2-ol has a molecular weight of 258.74 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylphenyl)-1,1-dimethoxy-2-methylpropan-2-ol is sourced from PubChem (CID 106866435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).