2,2-dichloro-1-(2,6-dimethyl-4-propoxyphenyl)ethanol

C13H18Cl2O2 — CID 164895267

IUPAC2,2-dichloro-1-(2,6-dimethyl-4-propoxyphenyl)ethanol
SMILESCCCOc1cc(C)c(C(O)C(Cl)Cl)c(C)c1
InChIInChI=1S/C13H18Cl2O2/c1-4-5-17-10-6-8(2)11(9(3)7-10)12(16)13(14)15/h6-7,12-13,16H,4-5H2,1-3H3
InChIKeyYHJJPGBAAQJNPD-UHFFFAOYSA-N
MW277.19 g/mol
LogP3.93
Rot. Bonds5

About 2,2-dichloro-1-(2,6-dimethyl-4-propoxyphenyl)ethanol

2,2-dichloro-1-(2,6-dimethyl-4-propoxyphenyl)ethanol (PubChem CID 164895267) has the molecular formula C13H18Cl2O2 and a molecular weight of 277.19 g/mol. Its IUPAC name is 2,2-dichloro-1-(2,6-dimethyl-4-propoxyphenyl)ethanol.

Molecular Properties

Compound Name2,2-dichloro-1-(2,6-dimethyl-4-propoxyphenyl)ethanol
PubChem CID164895267
Molecular FormulaC13H18Cl2O2
Molecular Weight277.19 g/mol
Exact Mass276.07
IUPAC Name2,2-dichloro-1-(2,6-dimethyl-4-propoxyphenyl)ethanol
SMILESCCCOc1cc(C)c(C(O)C(Cl)Cl)c(C)c1
InChIInChI=1S/C13H18Cl2O2/c1-4-5-17-10-6-8(2)11(9(3)7-10)12(16)13(14)15/h6-7,12-13,16H,4-5H2,1-3H3
InChIKeyYHJJPGBAAQJNPD-UHFFFAOYSA-N
XLogP3.93
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1,3-dimethyl-5-propoxybenzene
CID 123140196
6-(2,6-dimethyl-4-propoxyphenyl)heptane-3,4-diol
CID 83940420
2-(2,6-dimethyl-4-propoxyphenyl)octane-4,5-diol
CID 83940421
3-(2,6-dimethyl-4-propoxyphenyl)butanethioamide
CID 83940351
5-amino-2-(2,6-dimethyl-4-propoxyphenyl)octan-4-ol
CID 83940411
2-hex-5-en-3-yl-1,3-dimethyl-5-propoxybenzene
CID 83940386
2-chloro-1-(2-methyl-4-propoxyphenyl)propan-1-one
CID 82264521
1,2-dimethyl-4-propoxybenzene
CID 23549082
propan-2-yl 2,6-dimethyl-4-propoxybenzoate
CID 82552444
2-methyl-4-propoxybenzoyl chloride
CID 82631959
1-(2,3,6-trimethyl-4-propoxyphenyl)propan-1-ol
CID 82266357
2,4-diamino-1-(2-methyl-4-propoxyphenyl)butan-1-ol
CID 83936851

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(2,6-dimethyl-4-propoxyphenyl)ethanol?
The IUPAC name of 2,2-dichloro-1-(2,6-dimethyl-4-propoxyphenyl)ethanol (CID 164895267) is 2,2-dichloro-1-(2,6-dimethyl-4-propoxyphenyl)ethanol.
What is the SMILES notation for 2,2-dichloro-1-(2,6-dimethyl-4-propoxyphenyl)ethanol?
The canonical SMILES for 2,2-dichloro-1-(2,6-dimethyl-4-propoxyphenyl)ethanol is CCCOc1cc(C)c(C(O)C(Cl)Cl)c(C)c1.
What is the InChIKey of 2,2-dichloro-1-(2,6-dimethyl-4-propoxyphenyl)ethanol?
The InChIKey is YHJJPGBAAQJNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2O2/c1-4-5-17-10-6-8(2)11(9(3)7-10)12(16)13(14)15/h6-7,12-13,16H,4-5H2,1-3H3.
What are the key properties of 2,2-dichloro-1-(2,6-dimethyl-4-propoxyphenyl)ethanol?
2,2-dichloro-1-(2,6-dimethyl-4-propoxyphenyl)ethanol has a molecular weight of 277.19 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(2,6-dimethyl-4-propoxyphenyl)ethanol is sourced from PubChem (CID 164895267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).