4-(1-chloro-2-methylpropan-2-yl)-3-methylphenol

C11H15ClO — CID 68553693

IUPAC4-(1-chloro-2-methylpropan-2-yl)-3-methylphenol
SMILESCc1cc(O)ccc1C(C)(C)CCl
InChIInChI=1S/C11H15ClO/c1-8-6-9(13)4-5-10(8)11(2,3)7-12/h4-6,13H,7H2,1-3H3
InChIKeyBMODTJKNYIZKBY-UHFFFAOYSA-N
MW198.69 g/mol
LogP3.22
Rot. Bonds2

About 4-(1-chloro-2-methylpropan-2-yl)-3-methylphenol

4-(1-chloro-2-methylpropan-2-yl)-3-methylphenol (PubChem CID 68553693) has the molecular formula C11H15ClO and a molecular weight of 198.69 g/mol. Its IUPAC name is 4-(1-chloro-2-methylpropan-2-yl)-3-methylphenol.

Molecular Properties

Compound Name4-(1-chloro-2-methylpropan-2-yl)-3-methylphenol
PubChem CID68553693
Molecular FormulaC11H15ClO
Molecular Weight198.69 g/mol
Exact Mass198.08
IUPAC Name4-(1-chloro-2-methylpropan-2-yl)-3-methylphenol
SMILESCc1cc(O)ccc1C(C)(C)CCl
InChIInChI=1S/C11H15ClO/c1-8-6-9(13)4-5-10(8)11(2,3)7-12/h4-6,13H,7H2,1-3H3
InChIKeyBMODTJKNYIZKBY-UHFFFAOYSA-N
XLogP3.22
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-tert-Pentylphenol
CID 6643
4-tert-Butylphenol
CID 7393
4-Tert-octylphenol
CID 8814
3,4-Dimethylphenol
CID 7249
2,3-Dimethylphenol
CID 10687
4-Isopropylphenol
CID 7465
3-Methyl-4-isopropylphenol
CID 18597
Phenol, 3-(1,1-dimethylethyl)-
CID 11450
3,4,5-Trimethylphenol
CID 10696
4-(1,1-Diethylpropyl)phenol
CID 8167160
4-tert-Butyl-2-chlorophenol
CID 7380
4-tert-Butyl-m-cresol
CID 14912

Frequently Asked Questions

What is the IUPAC name of 4-(1-chloro-2-methylpropan-2-yl)-3-methylphenol?
The IUPAC name of 4-(1-chloro-2-methylpropan-2-yl)-3-methylphenol (CID 68553693) is 4-(1-chloro-2-methylpropan-2-yl)-3-methylphenol.
What is the SMILES notation for 4-(1-chloro-2-methylpropan-2-yl)-3-methylphenol?
The canonical SMILES for 4-(1-chloro-2-methylpropan-2-yl)-3-methylphenol is Cc1cc(O)ccc1C(C)(C)CCl.
What is the InChIKey of 4-(1-chloro-2-methylpropan-2-yl)-3-methylphenol?
The InChIKey is BMODTJKNYIZKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO/c1-8-6-9(13)4-5-10(8)11(2,3)7-12/h4-6,13H,7H2,1-3H3.
What are the key properties of 4-(1-chloro-2-methylpropan-2-yl)-3-methylphenol?
4-(1-chloro-2-methylpropan-2-yl)-3-methylphenol has a molecular weight of 198.69 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-chloro-2-methylpropan-2-yl)-3-methylphenol is sourced from PubChem (CID 68553693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).