4-butan-2-yl-3-chloro-5-methylphenol;ethane

C13H21ClO — CID 169182138

IUPAC4-butan-2-yl-3-chloro-5-methylphenol;ethane
SMILESCC.CCC(C)c1c(C)cc(O)cc1Cl
InChIInChI=1S/C11H15ClO.C2H6/c1-4-7(2)11-8(3)5-9(13)6-10(11)12;1-2/h5-7,13H,4H2,1-3H3;1-2H3
InChIKeyQIPOJNZDAVIIQF-UHFFFAOYSA-N
MW228.76 g/mol
LogP4.89
Rot. Bonds2

About 4-butan-2-yl-3-chloro-5-methylphenol;ethane

4-butan-2-yl-3-chloro-5-methylphenol;ethane (PubChem CID 169182138) has the molecular formula C13H21ClO and a molecular weight of 228.76 g/mol. Its IUPAC name is 4-butan-2-yl-3-chloro-5-methylphenol;ethane.

Molecular Properties

Compound Name4-butan-2-yl-3-chloro-5-methylphenol;ethane
PubChem CID169182138
Molecular FormulaC13H21ClO
Molecular Weight228.76 g/mol
Exact Mass228.13
IUPAC Name4-butan-2-yl-3-chloro-5-methylphenol;ethane
SMILESCC.CCC(C)c1c(C)cc(O)cc1Cl
InChIInChI=1S/C11H15ClO.C2H6/c1-4-7(2)11-8(3)5-9(13)6-10(11)12;1-2/h5-7,13H,4H2,1-3H3;1-2H3
InChIKeyQIPOJNZDAVIIQF-UHFFFAOYSA-N
XLogP4.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.76
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-butan-2-yl-1,3,5-trimethylbenzene;ethane;propane
CID 176709600
4-butan-2-yl-2-chloro-5-methylphenol
CID 71372422
3-chloro-4,5-dimethylphenol
CID 5324739
4-butan-2-yl-3-methylphenol
CID 21413615
3-(4-hydroxy-2,6-dimethylphenyl)butanethioamide
CID 83923458
4-chloro-1-(4-hydroxy-2,6-dimethylphenyl)butane-1,2-diol
CID 171893750
4-hex-5-yn-3-yl-3,5-dimethylphenol
CID 83923484
(4-butan-2-yl-3,5-dimethylphenyl) acetate
CID 158728022
3-amino-1-(4-hydroxy-2,6-dimethylphenyl)propane-1,2-diol
CID 170827987
1,2,3,4,5,6-hexa(butan-2-yl)benzene
CID 21482675
4-[(1S,2R)-2-amino-1-hydroxypropyl]-3,5-dimethylphenol
CID 131076622
4-tert-butyl-3-chloro-5-methylphenol
CID 166610575

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-3-chloro-5-methylphenol;ethane?
The IUPAC name of 4-butan-2-yl-3-chloro-5-methylphenol;ethane (CID 169182138) is 4-butan-2-yl-3-chloro-5-methylphenol;ethane.
What is the SMILES notation for 4-butan-2-yl-3-chloro-5-methylphenol;ethane?
The canonical SMILES for 4-butan-2-yl-3-chloro-5-methylphenol;ethane is CC.CCC(C)c1c(C)cc(O)cc1Cl.
What is the InChIKey of 4-butan-2-yl-3-chloro-5-methylphenol;ethane?
The InChIKey is QIPOJNZDAVIIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClO.C2H6/c1-4-7(2)11-8(3)5-9(13)6-10(11)12;1-2/h5-7,13H,4H2,1-3H3;1-2H3.
What are the key properties of 4-butan-2-yl-3-chloro-5-methylphenol;ethane?
4-butan-2-yl-3-chloro-5-methylphenol;ethane has a molecular weight of 228.76 g/mol, XLogP of 4.89, 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-3-chloro-5-methylphenol;ethane is sourced from PubChem (CID 169182138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).