1-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-2,4-dimethylbenzene

C21H28O2 — CID 21363352

IUPAC1-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-2,4-dimethylbenzene
SMILESCCC(C)c1ccc(OC(C)OCc2ccc(C)cc2C)cc1
InChIInChI=1S/C21H28O2/c1-6-16(3)19-9-11-21(12-10-19)23-18(5)22-14-20-8-7-15(2)13-17(20)4/h7-13,16,18H,6,14H2,1-5H3
InChIKeyHPPIDLHINOCQHH-UHFFFAOYSA-N
MW312.45 g/mol
LogP5.76
Rot. Bonds7

About 1-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-2,4-dimethylbenzene

1-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-2,4-dimethylbenzene (PubChem CID 21363352) has the molecular formula C21H28O2 and a molecular weight of 312.45 g/mol. Its IUPAC name is 1-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-2,4-dimethylbenzene.

Molecular Properties

Compound Name1-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-2,4-dimethylbenzene
PubChem CID21363352
Molecular FormulaC21H28O2
Molecular Weight312.45 g/mol
Exact Mass312.21
IUPAC Name1-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-2,4-dimethylbenzene
SMILESCCC(C)c1ccc(OC(C)OCc2ccc(C)cc2C)cc1
InChIInChI=1S/C21H28O2/c1-6-16(3)19-9-11-21(12-10-19)23-18(5)22-14-20-8-7-15(2)13-17(20)4/h7-13,16,18H,6,14H2,1-5H3
InChIKeyHPPIDLHINOCQHH-UHFFFAOYSA-N
XLogP5.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.45
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-4-[1-[(4-methoxyphenyl)methoxy]ethoxy]benzene;1-butan-2-yl-4-[1-[3-(4-methoxyphenyl)propoxy]ethoxy]benzene;1-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-2,4-dimethylbenzene;1-[3-[1-(4-butan-2-ylphenoxy)ethoxy]propyl]-2,4-dimethylbenzene;2-[3-[1-(4-butan-2-ylphenoxy)ethoxy]propyl]-5-methoxybenzaldehyde
CID 158197808
1-butan-2-yl-4-[1-[2-(4-methylphenoxy)ethoxy]ethoxy]benzene
CID 90919923
1-butan-2-yl-4-(1-butoxyethoxy)benzene
CID 18739256
1-butan-2-yl-4-[1-[7-[1-(4-butan-2-ylphenoxy)ethoxy]heptoxy]ethoxy]benzene
CID 59687778
4-butan-2-yl-N-[(2,4-dimethylphenyl)methyl]aniline
CID 43681046
1-butan-2-yl-4-(1-ethoxypropoxy)benzene;1-butan-2-yl-4-methylbenzene;4-butan-2-ylphenol
CID 91131838
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
[4-(4-butan-2-ylphenoxy)-2-methylphenyl]methanamine
CID 107663596
1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethyl]-5-methylpyrazole
CID 20721896
1-butan-2-yl-4-[1-(2-pentadecoxyethoxy)ethoxy]benzene
CID 58037077
1-[2-[1-(4-butan-2-ylphenoxy)ethoxy]ethoxy]-2-methylnaphthalene
CID 20722033
1-butan-2-yl-4-[1-[2-(4-methoxyphenyl)ethoxy]ethoxy]benzene
CID 58079015

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-2,4-dimethylbenzene?
The IUPAC name of 1-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-2,4-dimethylbenzene (CID 21363352) is 1-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-2,4-dimethylbenzene.
What is the SMILES notation for 1-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-2,4-dimethylbenzene?
The canonical SMILES for 1-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-2,4-dimethylbenzene is CCC(C)c1ccc(OC(C)OCc2ccc(C)cc2C)cc1.
What is the InChIKey of 1-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-2,4-dimethylbenzene?
The InChIKey is HPPIDLHINOCQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O2/c1-6-16(3)19-9-11-21(12-10-19)23-18(5)22-14-20-8-7-15(2)13-17(20)4/h7-13,16,18H,6,14H2,1-5H3.
What are the key properties of 1-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-2,4-dimethylbenzene?
1-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-2,4-dimethylbenzene has a molecular weight of 312.45 g/mol, XLogP of 5.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-butan-2-ylphenoxy)ethoxymethyl]-2,4-dimethylbenzene is sourced from PubChem (CID 21363352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).