3-(1-chloropentyl)-2,4-dimethylphenol

C13H19ClO — CID 154224205

IUPAC3-(1-chloropentyl)-2,4-dimethylphenol
SMILESCCCCC(Cl)c1c(C)ccc(O)c1C
InChIInChI=1S/C13H19ClO/c1-4-5-6-11(14)13-9(2)7-8-12(15)10(13)3/h7-8,11,15H,4-6H2,1-3H3
InChIKeyJCAIROSTSSQZIV-UHFFFAOYSA-N
MW226.75 g/mol
LogP4.48
Rot. Bonds4

About 3-(1-chloropentyl)-2,4-dimethylphenol

3-(1-chloropentyl)-2,4-dimethylphenol (PubChem CID 154224205) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 3-(1-chloropentyl)-2,4-dimethylphenol.

Molecular Properties

Compound Name3-(1-chloropentyl)-2,4-dimethylphenol
PubChem CID154224205
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name3-(1-chloropentyl)-2,4-dimethylphenol
SMILESCCCCC(Cl)c1c(C)ccc(O)c1C
InChIInChI=1S/C13H19ClO/c1-4-5-6-11(14)13-9(2)7-8-12(15)10(13)3/h7-8,11,15H,4-6H2,1-3H3
InChIKeyJCAIROSTSSQZIV-UHFFFAOYSA-N
XLogP4.48
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 54.48
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

2-(1-chloropentyl)-1,3,5-trimethylbenzene
CID 63431372
3-(1-chloroheptyl)-1,2,4,5-tetramethylbenzene
CID 114753498
1-(1-chloropentyl)-2,4-dimethylbenzene
CID 63430265
ethanol;2,3,4-trimethylphenol
CID 162191958
4-[(1S)-1-aminopentyl]-2-methylphenol
CID 171145513
2-methyl-3-(1-nitrosoethyl)-4-nonylphenol
CID 91280854
4-methyl-3-propan-2-yl-2-propylphenol
CID 143280508
2-methyl-3-octylbenzene-1,4-diol
CID 67742656
1,3-bis(1-chloropentyl)benzene
CID 175007094
2,4-dimethyl-3-[2-(pentylamino)ethyl]phenol
CID 152707169
4-methyl-2-[methyl(nonan-5-yl)amino]phenol
CID 140988697
benzene-1,2-diol;tetrabutylphosphanium;hydroxide
CID 68855891

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloropentyl)-2,4-dimethylphenol?
The IUPAC name of 3-(1-chloropentyl)-2,4-dimethylphenol (CID 154224205) is 3-(1-chloropentyl)-2,4-dimethylphenol.
What is the SMILES notation for 3-(1-chloropentyl)-2,4-dimethylphenol?
The canonical SMILES for 3-(1-chloropentyl)-2,4-dimethylphenol is CCCCC(Cl)c1c(C)ccc(O)c1C.
What is the InChIKey of 3-(1-chloropentyl)-2,4-dimethylphenol?
The InChIKey is JCAIROSTSSQZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-4-5-6-11(14)13-9(2)7-8-12(15)10(13)3/h7-8,11,15H,4-6H2,1-3H3.
What are the key properties of 3-(1-chloropentyl)-2,4-dimethylphenol?
3-(1-chloropentyl)-2,4-dimethylphenol has a molecular weight of 226.75 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloropentyl)-2,4-dimethylphenol is sourced from PubChem (CID 154224205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).