4-(4-chlorobutan-2-yl)-2-methylphenol

C11H15ClO — CID 83922938

IUPAC4-(4-chlorobutan-2-yl)-2-methylphenol
SMILESCc1cc(C(C)CCCl)ccc1O
InChIInChI=1S/C11H15ClO/c1-8(5-6-12)10-3-4-11(13)9(2)7-10/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyMDQQGHSXMPRTDE-UHFFFAOYSA-N
MW198.69 g/mol
LogP3.43
Rot. Bonds3

About 4-(4-chlorobutan-2-yl)-2-methylphenol

4-(4-chlorobutan-2-yl)-2-methylphenol (PubChem CID 83922938) has the molecular formula C11H15ClO and a molecular weight of 198.69 g/mol. Its IUPAC name is 4-(4-chlorobutan-2-yl)-2-methylphenol.

Molecular Properties

Compound Name4-(4-chlorobutan-2-yl)-2-methylphenol
PubChem CID83922938
Molecular FormulaC11H15ClO
Molecular Weight198.69 g/mol
Exact Mass198.08
IUPAC Name4-(4-chlorobutan-2-yl)-2-methylphenol
SMILESCc1cc(C(C)CCCl)ccc1O
InChIInChI=1S/C11H15ClO/c1-8(5-6-12)10-3-4-11(13)9(2)7-10/h3-4,7-8,13H,5-6H2,1-2H3
InChIKeyMDQQGHSXMPRTDE-UHFFFAOYSA-N
XLogP3.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.69
LogP ≤ 53.43
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-[(1R)-1-aminoethyl]-2-methylphenol
CID 59272894
2-methyl-4-(1-propylsulfanylpropan-2-yl)phenol
CID 14711850
4-[2-[4-[1-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]propyl]-2-methylphenol
CID 172761768
2-methyl-5-pentan-2-ylphenol
CID 130033342
3-[2-(4-hydroxy-3-methylphenyl)propyl]-2,6-dimethylphenol
CID 57001038
4-[4-(aminomethyl)-5-hydroxypentan-2-yl]-2-methylphenol
CID 83922954
(6S)-6-(4-hydroxy-3-methylphenyl)-2-methylhept-2-en-4-one
CID 16743815
4-(1-methoxyethyl)-2-methylphenol
CID 142839591
4-[4-amino-3-(aminomethyl)butan-2-yl]-2-methylphenol
CID 83922958
4-(1-amino-3-hydroxypropyl)-2-methylphenol
CID 55282245
4-[(1S)-1-aminopentyl]-2-methylphenol
CID 171145513
2-methyl-5-[(2R)-6-methylheptan-2-yl]phenol
CID 71369401

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobutan-2-yl)-2-methylphenol?
The IUPAC name of 4-(4-chlorobutan-2-yl)-2-methylphenol (CID 83922938) is 4-(4-chlorobutan-2-yl)-2-methylphenol.
What is the SMILES notation for 4-(4-chlorobutan-2-yl)-2-methylphenol?
The canonical SMILES for 4-(4-chlorobutan-2-yl)-2-methylphenol is Cc1cc(C(C)CCCl)ccc1O.
What is the InChIKey of 4-(4-chlorobutan-2-yl)-2-methylphenol?
The InChIKey is MDQQGHSXMPRTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO/c1-8(5-6-12)10-3-4-11(13)9(2)7-10/h3-4,7-8,13H,5-6H2,1-2H3.
What are the key properties of 4-(4-chlorobutan-2-yl)-2-methylphenol?
4-(4-chlorobutan-2-yl)-2-methylphenol has a molecular weight of 198.69 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutan-2-yl)-2-methylphenol is sourced from PubChem (CID 83922938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).