1,4-dichloro-5-(3,7-dimethyloctoxy)-2-methoxy-3-methylbenzene

C18H28Cl2O2 — CID 87905468

IUPAC1,4-dichloro-5-(3,7-dimethyloctoxy)-2-methoxy-3-methylbenzene
SMILESCOc1c(Cl)cc(OCCC(C)CCCC(C)C)c(Cl)c1C
InChIInChI=1S/C18H28Cl2O2/c1-12(2)7-6-8-13(3)9-10-22-16-11-15(19)18(21-5)14(4)17(16)20/h11-13H,6-10H2,1-5H3
InChIKeyAEEYTTCWQGDRDN-UHFFFAOYSA-N
MW347.33 g/mol
LogP6.54
Rot. Bonds9

About 1,4-dichloro-5-(3,7-dimethyloctoxy)-2-methoxy-3-methylbenzene

1,4-dichloro-5-(3,7-dimethyloctoxy)-2-methoxy-3-methylbenzene (PubChem CID 87905468) has the molecular formula C18H28Cl2O2 and a molecular weight of 347.33 g/mol. Its IUPAC name is 1,4-dichloro-5-(3,7-dimethyloctoxy)-2-methoxy-3-methylbenzene.

Molecular Properties

Compound Name1,4-dichloro-5-(3,7-dimethyloctoxy)-2-methoxy-3-methylbenzene
PubChem CID87905468
Molecular FormulaC18H28Cl2O2
Molecular Weight347.33 g/mol
Exact Mass346.15
IUPAC Name1,4-dichloro-5-(3,7-dimethyloctoxy)-2-methoxy-3-methylbenzene
SMILESCOc1c(Cl)cc(OCCC(C)CCCC(C)C)c(Cl)c1C
InChIInChI=1S/C18H28Cl2O2/c1-12(2)7-6-8-13(3)9-10-22-16-11-15(19)18(21-5)14(4)17(16)20/h11-13H,6-10H2,1-5H3
InChIKeyAEEYTTCWQGDRDN-UHFFFAOYSA-N
XLogP6.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.33
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492
3,4,5-tris(3,7-dimethyloctoxy)aniline
CID 72799399
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235
1-methoxy-3-(3,7,11,15-tetramethylhexadecoxy)benzene
CID 141321330
2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile
CID 5060018
2-[4-(cyanomethyl)-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]acetonitrile
CID 92844029
1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene
CID 90703058
1-(3,7-dimethyloctoxy)-2-ethynyl-4-methoxybenzene
CID 101195403
4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde
CID 102037476

Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-5-(3,7-dimethyloctoxy)-2-methoxy-3-methylbenzene?
The IUPAC name of 1,4-dichloro-5-(3,7-dimethyloctoxy)-2-methoxy-3-methylbenzene (CID 87905468) is 1,4-dichloro-5-(3,7-dimethyloctoxy)-2-methoxy-3-methylbenzene.
What is the SMILES notation for 1,4-dichloro-5-(3,7-dimethyloctoxy)-2-methoxy-3-methylbenzene?
The canonical SMILES for 1,4-dichloro-5-(3,7-dimethyloctoxy)-2-methoxy-3-methylbenzene is COc1c(Cl)cc(OCCC(C)CCCC(C)C)c(Cl)c1C.
What is the InChIKey of 1,4-dichloro-5-(3,7-dimethyloctoxy)-2-methoxy-3-methylbenzene?
The InChIKey is AEEYTTCWQGDRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Cl2O2/c1-12(2)7-6-8-13(3)9-10-22-16-11-15(19)18(21-5)14(4)17(16)20/h11-13H,6-10H2,1-5H3.
What are the key properties of 1,4-dichloro-5-(3,7-dimethyloctoxy)-2-methoxy-3-methylbenzene?
1,4-dichloro-5-(3,7-dimethyloctoxy)-2-methoxy-3-methylbenzene has a molecular weight of 347.33 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-5-(3,7-dimethyloctoxy)-2-methoxy-3-methylbenzene is sourced from PubChem (CID 87905468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).