1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride

C19H34Cl2O2 — CID 68520492

IUPAC1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
SMILESCOc1cc(C)c(OCCC(C)CCCC(C)C)cc1C.Cl.Cl
InChIInChI=1S/C19H32O2.2ClH/c1-14(2)8-7-9-15(3)10-11-21-19-13-16(4)18(20-6)12-17(19)5;;/h12-15H,7-11H2,1-6H3;2*1H
InChIKeySPIYEXNIILSLOY-UHFFFAOYSA-N
MW365.39 g/mol
LogP6.39
Rot. Bonds9

About 1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride

1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride (PubChem CID 68520492) has the molecular formula C19H34Cl2O2 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride.

Molecular Properties

Compound Name1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
PubChem CID68520492
Molecular FormulaC19H34Cl2O2
Molecular Weight365.39 g/mol
Exact Mass364.19
IUPAC Name1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
SMILESCOc1cc(C)c(OCCC(C)CCCC(C)C)cc1C.Cl.Cl
InChIInChI=1S/C19H32O2.2ClH/c1-14(2)8-7-9-15(3)10-11-21-19-13-16(4)18(20-6)12-17(19)5;;/h12-15H,7-11H2,1-6H3;2*1H
InChIKeySPIYEXNIILSLOY-UHFFFAOYSA-N
XLogP6.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.39
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 58908179
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235
1-bromo-4-[(E)-2-[4-[(E)-2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]-5-methoxy-2-methylbenzene
CID 143125691
1-(3,7-dimethyloctoxy)-2-methoxy-4-nitrobenzene
CID 163715158
2-[4-(cyanomethyl)-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]acetonitrile
CID 92844029
2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile
CID 5060018
1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene
CID 90703058
1,4-dichloro-5-(3,7-dimethyloctoxy)-2-methoxy-3-methylbenzene
CID 87905468
1-butoxy-4-methoxy-2,5-dimethylbenzene
CID 58371109

Frequently Asked Questions

What is the IUPAC name of 1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride?
The IUPAC name of 1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride (CID 68520492) is 1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride.
What is the SMILES notation for 1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride?
The canonical SMILES for 1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride is COc1cc(C)c(OCCC(C)CCCC(C)C)cc1C.Cl.Cl.
What is the InChIKey of 1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride?
The InChIKey is SPIYEXNIILSLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.2ClH/c1-14(2)8-7-9-15(3)10-11-21-19-13-16(4)18(20-6)12-17(19)5;;/h12-15H,7-11H2,1-6H3;2*1H.
What are the key properties of 1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride?
1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride has a molecular weight of 365.39 g/mol, XLogP of 6.39, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride is sourced from PubChem (CID 68520492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).