4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene

C20H26O2 — CID 2227623

IUPAC4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
SMILESCc1ccc(OCCCCOc2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C20H26O2/c1-15-7-9-19(13-17(15)3)21-11-5-6-12-22-20-10-8-16(2)18(4)14-20/h7-10,13-14H,5-6,11-12H2,1-4H3
InChIKeyNODBLIMSTFFGOD-UHFFFAOYSA-N
MW298.43 g/mol
LogP5.16
Rot. Bonds7

About 4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene

4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene (PubChem CID 2227623) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
PubChem CID2227623
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
SMILESCc1ccc(OCCCCOc2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C20H26O2/c1-15-7-9-19(13-17(15)3)21-11-5-6-12-22-20-10-8-16(2)18(4)14-20/h7-10,13-14H,5-6,11-12H2,1-4H3
InChIKeyNODBLIMSTFFGOD-UHFFFAOYSA-N
XLogP5.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3,4-dimethylphenoxy)ethoxy]-1,2-dimethylbenzene
CID 2195047
4-(3-chloropropoxy)-1,2-dimethylbenzene
CID 16788005
1,2-dimethyl-4-propoxybenzene
CID 23549082
4-[2-(2-hexoxyethoxy)ethoxy]-1,2-dimethylbenzene
CID 129113813
2-(3,4-dimethylphenoxy)-N,N-dimethylethanamine
CID 82075858
4-[2-(6-bromohexoxy)ethoxy]-1,2-dimethylbenzene
CID 23045318
1,2-dimethyl-4-(2-propoxyethoxy)benzene
CID 155584258
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
4-[3-(2-methoxyphenoxy)propoxy]-1,2-dimethylbenzene
CID 2251577
6-(3,4-dimethylphenoxy)-2,2-dimethylhexanoic acid
CID 106714252
4-(3,4-dimethylphenoxy)butan-2-amine
CID 43118968
2-[2-(3,4-dimethylphenoxy)ethoxy]ethanol
CID 61074623

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene?
The IUPAC name of 4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene (CID 2227623) is 4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene?
The canonical SMILES for 4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene is Cc1ccc(OCCCCOc2ccc(C)c(C)c2)cc1C.
What is the InChIKey of 4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene?
The InChIKey is NODBLIMSTFFGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O2/c1-15-7-9-19(13-17(15)3)21-11-5-6-12-22-20-10-8-16(2)18(4)14-20/h7-10,13-14H,5-6,11-12H2,1-4H3.
What are the key properties of 4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene?
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene has a molecular weight of 298.43 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene is sourced from PubChem (CID 2227623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).