1-[3-(chloromethyl)-4,4-dimethylpentoxy]-2-methoxybenzene

C15H23ClO2 — CID 83142159

IUPAC1-[3-(chloromethyl)-4,4-dimethylpentoxy]-2-methoxybenzene
SMILESCOc1ccccc1OCCC(CCl)C(C)(C)C
InChIInChI=1S/C15H23ClO2/c1-15(2,3)12(11-16)9-10-18-14-8-6-5-7-13(14)17-4/h5-8,12H,9-11H2,1-4H3
InChIKeyBUWAKQZLIVUDFJ-UHFFFAOYSA-N
MW270.80 g/mol
LogP4.37
Rot. Bonds6

About 1-[3-(chloromethyl)-4,4-dimethylpentoxy]-2-methoxybenzene

1-[3-(chloromethyl)-4,4-dimethylpentoxy]-2-methoxybenzene (PubChem CID 83142159) has the molecular formula C15H23ClO2 and a molecular weight of 270.80 g/mol. Its IUPAC name is 1-[3-(chloromethyl)-4,4-dimethylpentoxy]-2-methoxybenzene.

Molecular Properties

Compound Name1-[3-(chloromethyl)-4,4-dimethylpentoxy]-2-methoxybenzene
PubChem CID83142159
Molecular FormulaC15H23ClO2
Molecular Weight270.80 g/mol
Exact Mass270.14
IUPAC Name1-[3-(chloromethyl)-4,4-dimethylpentoxy]-2-methoxybenzene
SMILESCOc1ccccc1OCCC(CCl)C(C)(C)C
InChIInChI=1S/C15H23ClO2/c1-15(2,3)12(11-16)9-10-18-14-8-6-5-7-13(14)17-4/h5-8,12H,9-11H2,1-4H3
InChIKeyBUWAKQZLIVUDFJ-UHFFFAOYSA-N
XLogP4.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.80
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-3-(chloromethyl)butoxy]-2-methoxybenzene
CID 79447279
2-[2-(2-methoxyphenoxy)ethyl]-3,3-dimethylbutanoic acid
CID 83136429
1-(4-chlorobutoxy)-2-methoxybenzene
CID 22048718
1-[1-chloro-4-(2-methoxyphenoxy)butan-2-yl]-2-methylbenzene
CID 79424438
1-chloro-4-[1-chloro-4-(2-methoxyphenoxy)butan-2-yl]benzene
CID 79433395
1-methoxy-2-[12-(2-methoxyphenoxy)dodecoxy]benzene
CID 134880850
1-(chloromethoxy)-2-methoxybenzene
CID 12696124
4-(2-methoxyphenoxy)-2-methylbutan-1-ol
CID 66060440
1-(2-methoxyphenoxy)pentan-3-ol
CID 112501425
2-methoxycarbonyl-4-(2-methoxyphenoxy)butanoic acid
CID 103973316
4-(2-methoxyphenoxy)-2-methyl-1-phenylbutan-1-amine
CID 104845245
4-(2-methoxyphenoxy)-2-(methylamino)butan-1-ol
CID 64803973

Frequently Asked Questions

What is the IUPAC name of 1-[3-(chloromethyl)-4,4-dimethylpentoxy]-2-methoxybenzene?
The IUPAC name of 1-[3-(chloromethyl)-4,4-dimethylpentoxy]-2-methoxybenzene (CID 83142159) is 1-[3-(chloromethyl)-4,4-dimethylpentoxy]-2-methoxybenzene.
What is the SMILES notation for 1-[3-(chloromethyl)-4,4-dimethylpentoxy]-2-methoxybenzene?
The canonical SMILES for 1-[3-(chloromethyl)-4,4-dimethylpentoxy]-2-methoxybenzene is COc1ccccc1OCCC(CCl)C(C)(C)C.
What is the InChIKey of 1-[3-(chloromethyl)-4,4-dimethylpentoxy]-2-methoxybenzene?
The InChIKey is BUWAKQZLIVUDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO2/c1-15(2,3)12(11-16)9-10-18-14-8-6-5-7-13(14)17-4/h5-8,12H,9-11H2,1-4H3.
What are the key properties of 1-[3-(chloromethyl)-4,4-dimethylpentoxy]-2-methoxybenzene?
1-[3-(chloromethyl)-4,4-dimethylpentoxy]-2-methoxybenzene has a molecular weight of 270.80 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(chloromethyl)-4,4-dimethylpentoxy]-2-methoxybenzene is sourced from PubChem (CID 83142159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).