2-(7-ethoxy-3,7-dimethyloctoxy)-1-ethyl-3-methylbenzene

C21H36O2 — CID 22749796

IUPAC2-(7-ethoxy-3,7-dimethyloctoxy)-1-ethyl-3-methylbenzene
SMILESCCOC(C)(C)CCCC(C)CCOc1c(C)cccc1CC
InChIInChI=1S/C21H36O2/c1-7-19-13-9-12-18(4)20(19)22-16-14-17(3)11-10-15-21(5,6)23-8-2/h9,12-13,17H,7-8,10-11,14-16H2,1-6H3
InChIKeyVMJOZSIPAVSGAE-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.95
Rot. Bonds11

About 2-(7-ethoxy-3,7-dimethyloctoxy)-1-ethyl-3-methylbenzene

2-(7-ethoxy-3,7-dimethyloctoxy)-1-ethyl-3-methylbenzene (PubChem CID 22749796) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 2-(7-ethoxy-3,7-dimethyloctoxy)-1-ethyl-3-methylbenzene.

Molecular Properties

Compound Name2-(7-ethoxy-3,7-dimethyloctoxy)-1-ethyl-3-methylbenzene
PubChem CID22749796
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name2-(7-ethoxy-3,7-dimethyloctoxy)-1-ethyl-3-methylbenzene
SMILESCCOC(C)(C)CCCC(C)CCOc1c(C)cccc1CC
InChIInChI=1S/C21H36O2/c1-7-19-13-9-12-18(4)20(19)22-16-14-17(3)11-10-15-21(5,6)23-8-2/h9,12-13,17H,7-8,10-11,14-16H2,1-6H3
InChIKeyVMJOZSIPAVSGAE-UHFFFAOYSA-N
XLogP5.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(7-ethoxy-3,7-dimethyloctoxy)-1,3-di(propan-2-yl)benzene
CID 22749811
1-(disulfanyl)-3-(7-ethoxy-3,7-dimethyloctoxy)benzene
CID 21484319
1-(3-methyl-2-pentoxyphenyl)propan-2-amine
CID 112615361
2-[2-(2,6-dimethylphenoxy)ethyl]-3-methylbutanoic acid
CID 112508828
2-methyl-N-[[3-methyl-2-(2-methylbutoxy)phenyl]methyl]propan-2-amine
CID 112610190
N-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112610090
1-ethyl-2,3-bis(3-methylbutoxy)benzene
CID 91472485
1-[2-(4,4-dimethylpentoxy)-3-methylphenyl]-N-methylmethanamine
CID 114209330
N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine
CID 115954021
2-(3,3-diethoxypropoxy)-1,3-dimethylbenzene
CID 63628446
1-(bromomethyl)-3-methyl-2-octoxybenzene
CID 112614072
1-(bromomethyl)-2-hexoxy-3-methylbenzene
CID 112614137

Frequently Asked Questions

What is the IUPAC name of 2-(7-ethoxy-3,7-dimethyloctoxy)-1-ethyl-3-methylbenzene?
The IUPAC name of 2-(7-ethoxy-3,7-dimethyloctoxy)-1-ethyl-3-methylbenzene (CID 22749796) is 2-(7-ethoxy-3,7-dimethyloctoxy)-1-ethyl-3-methylbenzene.
What is the SMILES notation for 2-(7-ethoxy-3,7-dimethyloctoxy)-1-ethyl-3-methylbenzene?
The canonical SMILES for 2-(7-ethoxy-3,7-dimethyloctoxy)-1-ethyl-3-methylbenzene is CCOC(C)(C)CCCC(C)CCOc1c(C)cccc1CC.
What is the InChIKey of 2-(7-ethoxy-3,7-dimethyloctoxy)-1-ethyl-3-methylbenzene?
The InChIKey is VMJOZSIPAVSGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-7-19-13-9-12-18(4)20(19)22-16-14-17(3)11-10-15-21(5,6)23-8-2/h9,12-13,17H,7-8,10-11,14-16H2,1-6H3.
What are the key properties of 2-(7-ethoxy-3,7-dimethyloctoxy)-1-ethyl-3-methylbenzene?
2-(7-ethoxy-3,7-dimethyloctoxy)-1-ethyl-3-methylbenzene has a molecular weight of 320.52 g/mol, XLogP of 5.95, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-ethoxy-3,7-dimethyloctoxy)-1-ethyl-3-methylbenzene is sourced from PubChem (CID 22749796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).