4-(4-chlorobutan-2-yl)-1-ethoxy-2,3,5-trimethylbenzene

C15H23ClO — CID 83939415

IUPAC4-(4-chlorobutan-2-yl)-1-ethoxy-2,3,5-trimethylbenzene
SMILESCCOc1cc(C)c(C(C)CCCl)c(C)c1C
InChIInChI=1S/C15H23ClO/c1-6-17-14-9-11(3)15(10(2)7-8-16)13(5)12(14)4/h9-10H,6-8H2,1-5H3
InChIKeyXQULWUUUXHOOMX-UHFFFAOYSA-N
MW254.80 g/mol
LogP4.74
Rot. Bonds5

About 4-(4-chlorobutan-2-yl)-1-ethoxy-2,3,5-trimethylbenzene

4-(4-chlorobutan-2-yl)-1-ethoxy-2,3,5-trimethylbenzene (PubChem CID 83939415) has the molecular formula C15H23ClO and a molecular weight of 254.80 g/mol. Its IUPAC name is 4-(4-chlorobutan-2-yl)-1-ethoxy-2,3,5-trimethylbenzene.

Molecular Properties

Compound Name4-(4-chlorobutan-2-yl)-1-ethoxy-2,3,5-trimethylbenzene
PubChem CID83939415
Molecular FormulaC15H23ClO
Molecular Weight254.80 g/mol
Exact Mass254.14
IUPAC Name4-(4-chlorobutan-2-yl)-1-ethoxy-2,3,5-trimethylbenzene
SMILESCCOc1cc(C)c(C(C)CCCl)c(C)c1C
InChIInChI=1S/C15H23ClO/c1-6-17-14-9-11(3)15(10(2)7-8-16)13(5)12(14)4/h9-10H,6-8H2,1-5H3
InChIKeyXQULWUUUXHOOMX-UHFFFAOYSA-N
XLogP4.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.80
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(4-ethoxy-2,3,6-trimethylphenyl)hexan-2-amine
CID 83939473
4-(4-ethoxy-2,3,6-trimethylphenyl)pentane-1,2-diol
CID 83939523
1-(4-ethoxy-2,3,6-trimethylphenyl)butan-1-amine
CID 82552633
3-(4-ethoxy-2,3,6-trimethylphenyl)pentyl thiocyanate
CID 112719312
2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene
CID 83933609
3-(2,3,6-trimethyl-4-propoxyphenyl)butyl thiocyanate
CID 112719322
2-(4-chlorobutan-2-yl)-1,4-diethoxybenzene
CID 83942775
4-(4-ethoxy-2,3,6-trimethylphenyl)hexane-1,2-diol
CID 83939525
5-(4-ethoxy-2,3,6-trimethylphenyl)pentane-2,3-diol
CID 83939528
1,5-dichloro-3-(4-chlorobutan-2-yl)-2-ethoxybenzene
CID 83941177
1-(4-chlorobutan-2-yl)-3,5-dimethyl-2-(2-methylpropoxy)benzene
CID 83942283
1-ethoxy-4-ethyl-5-methyl-2-propan-2-ylbenzene
CID 58065697

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobutan-2-yl)-1-ethoxy-2,3,5-trimethylbenzene?
The IUPAC name of 4-(4-chlorobutan-2-yl)-1-ethoxy-2,3,5-trimethylbenzene (CID 83939415) is 4-(4-chlorobutan-2-yl)-1-ethoxy-2,3,5-trimethylbenzene.
What is the SMILES notation for 4-(4-chlorobutan-2-yl)-1-ethoxy-2,3,5-trimethylbenzene?
The canonical SMILES for 4-(4-chlorobutan-2-yl)-1-ethoxy-2,3,5-trimethylbenzene is CCOc1cc(C)c(C(C)CCCl)c(C)c1C.
What is the InChIKey of 4-(4-chlorobutan-2-yl)-1-ethoxy-2,3,5-trimethylbenzene?
The InChIKey is XQULWUUUXHOOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO/c1-6-17-14-9-11(3)15(10(2)7-8-16)13(5)12(14)4/h9-10H,6-8H2,1-5H3.
What are the key properties of 4-(4-chlorobutan-2-yl)-1-ethoxy-2,3,5-trimethylbenzene?
4-(4-chlorobutan-2-yl)-1-ethoxy-2,3,5-trimethylbenzene has a molecular weight of 254.80 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobutan-2-yl)-1-ethoxy-2,3,5-trimethylbenzene is sourced from PubChem (CID 83939415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).