4-butan-2-yl-2-chloro-3-methylphenol

C11H15ClO — CID 130032518

IUPAC4-butan-2-yl-2-chloro-3-methylphenol
SMILESCCC(C)c1ccc(O)c(Cl)c1C
InChIInChI=1S/C11H15ClO/c1-4-7(2)9-5-6-10(13)11(12)8(9)3/h5-7,13H,4H2,1-3H3
InChIKeyPHWBTECATYXBQJ-UHFFFAOYSA-N
MW198.69 g/mol
LogP3.87
Rot. Bonds2

About 4-butan-2-yl-2-chloro-3-methylphenol

4-butan-2-yl-2-chloro-3-methylphenol (PubChem CID 130032518) has the molecular formula C11H15ClO and a molecular weight of 198.69 g/mol. Its IUPAC name is 4-butan-2-yl-2-chloro-3-methylphenol.

Molecular Properties

Compound Name4-butan-2-yl-2-chloro-3-methylphenol
PubChem CID130032518
Molecular FormulaC11H15ClO
Molecular Weight198.69 g/mol
Exact Mass198.08
IUPAC Name4-butan-2-yl-2-chloro-3-methylphenol
SMILESCCC(C)c1ccc(O)c(Cl)c1C
InChIInChI=1S/C11H15ClO/c1-4-7(2)9-5-6-10(13)11(12)8(9)3/h5-7,13H,4H2,1-3H3
InChIKeyPHWBTECATYXBQJ-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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4-butan-2-yl-3-methylphenol
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5-butan-2-yl-2-[(2S)-butan-2-yl]phenol
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CID 22895392
2-butan-2-yl-6-[1-(3-butan-2-yl-5-chloro-2-hydroxyphenyl)propyl]-4-chlorophenol
CID 57082444
2-chloro-3-fluoro-4-propan-2-ylphenol
CID 137471064
benzene;2,3-di(butan-2-yl)phenol
CID 67178643
4-(1-aminopropan-2-yl)-2-bromo-3-methylphenol
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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-2-chloro-3-methylphenol?
The IUPAC name of 4-butan-2-yl-2-chloro-3-methylphenol (CID 130032518) is 4-butan-2-yl-2-chloro-3-methylphenol.
What is the SMILES notation for 4-butan-2-yl-2-chloro-3-methylphenol?
The canonical SMILES for 4-butan-2-yl-2-chloro-3-methylphenol is CCC(C)c1ccc(O)c(Cl)c1C.
What is the InChIKey of 4-butan-2-yl-2-chloro-3-methylphenol?
The InChIKey is PHWBTECATYXBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO/c1-4-7(2)9-5-6-10(13)11(12)8(9)3/h5-7,13H,4H2,1-3H3.
What are the key properties of 4-butan-2-yl-2-chloro-3-methylphenol?
4-butan-2-yl-2-chloro-3-methylphenol has a molecular weight of 198.69 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-2-chloro-3-methylphenol is sourced from PubChem (CID 130032518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).