3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol

C13H19ClO2 — CID 171863166

IUPAC3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol
SMILESCc1cc(C)c(C)c(C(O)C(O)CCl)c1C
InChIInChI=1S/C13H19ClO2/c1-7-5-8(2)10(4)12(9(7)3)13(16)11(15)6-14/h5,11,13,15-16H,6H2,1-4H3
InChIKeyVPJUUYPMBFHVIT-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.55
Rot. Bonds3

About 3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol

3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol (PubChem CID 171863166) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is 3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol
PubChem CID171863166
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol
SMILESCc1cc(C)c(C)c(C(O)C(O)CCl)c1C
InChIInChI=1S/C13H19ClO2/c1-7-5-8(2)10(4)12(9(7)3)13(16)11(15)6-14/h5,11,13,15-16H,6H2,1-4H3
InChIKeyVPJUUYPMBFHVIT-UHFFFAOYSA-N
XLogP2.55
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-1-(2-hydroxy-6-methylphenyl)propane-1,2-diol
CID 171861659
4-chloro-1-(2,3,5,6-tetramethylphenyl)butan-1-ol
CID 82117476
2-(butan-2-ylamino)-1-(2,3,5,6-tetramethylphenyl)propan-1-ol
CID 82315664
3-chloro-1-(2-methylphenyl)propane-1,2-diol
CID 171861461
3-chloro-1-(2-hydroxy-3-methylphenyl)propane-1,2-diol
CID 171861661
2-chloro-1-(2-methoxy-3,4,6-trimethylphenyl)ethanol
CID 116863607
4-(3-chloro-1,2-dihydroxypropyl)-2,6-dimethylbenzoic acid
CID 171862598
1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol
CID 171861773
3-chloro-1-(2,3,4,5,6-pentafluorophenyl)propane-1,2-diol
CID 171862548
3-chloro-1-(5-chloro-3-methyl-2-pyridinyl)propane-1,2-diol
CID 171861743
3-chloro-1-(3,5-dimethyl-1H-pyrazol-4-yl)propane-1,2-diol
CID 171861478
4-chloro-1-(4-hydroxy-2,6-dimethylphenyl)butane-1,2-diol
CID 171893750

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol (CID 171863166) is 3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol is Cc1cc(C)c(C)c(C(O)C(O)CCl)c1C.
What is the InChIKey of 3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol?
The InChIKey is VPJUUYPMBFHVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-7-5-8(2)10(4)12(9(7)3)13(16)11(15)6-14/h5,11,13,15-16H,6H2,1-4H3.
What are the key properties of 3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol?
3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol has a molecular weight of 242.75 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(2,3,5,6-tetramethylphenyl)propane-1,2-diol is sourced from PubChem (CID 171863166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).