1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene;ethane

C17H29ClO4 — CID 142063314

IUPAC1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene;ethane
SMILESCC.COCCOCCOCCOc1cccc(CCl)c1C
InChIInChI=1S/C15H23ClO4.C2H6/c1-13-14(12-16)4-3-5-15(13)20-11-10-19-9-8-18-7-6-17-2;1-2/h3-5H,6-12H2,1-2H3;1-2H3
InChIKeyLPQVKXBLGAXTBD-UHFFFAOYSA-N
MW332.87 g/mol
LogP3.82
Rot. Bonds11

About 1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene;ethane

1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene;ethane (PubChem CID 142063314) has the molecular formula C17H29ClO4 and a molecular weight of 332.87 g/mol. Its IUPAC name is 1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene;ethane.

Molecular Properties

Compound Name1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene;ethane
PubChem CID142063314
Molecular FormulaC17H29ClO4
Molecular Weight332.87 g/mol
Exact Mass332.18
IUPAC Name1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene;ethane
SMILESCC.COCCOCCOCCOc1cccc(CCl)c1C
InChIInChI=1S/C15H23ClO4.C2H6/c1-13-14(12-16)4-3-5-15(13)20-11-10-19-9-8-18-7-6-17-2;1-2/h3-5H,6-12H2,1-2H3;1-2H3
InChIKeyLPQVKXBLGAXTBD-UHFFFAOYSA-N
XLogP3.82
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.87
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene
CID 10859628
1-[3-[2-(2-methoxyethoxy)ethoxy]-2-methylphenyl]-N,N-dimethylmethanamine
CID 143655445
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylphenol
CID 104564323
[3-(2-methoxyethoxy)-2-methylphenyl]methanol
CID 67112208
1-chloro-2-(chloromethyl)-3-[2-(2-methoxyethoxy)ethoxy]benzene
CID 114320831
3-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzoic acid
CID 82827126
1-chloro-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104564283
1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104564252
methyl 3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzoate
CID 11109738
[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanamine
CID 104559788
1-(chloromethyl)-2-(4-methoxybutoxy)benzene
CID 104648077
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]benzene
CID 102202030

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene;ethane?
The IUPAC name of 1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene;ethane (CID 142063314) is 1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene;ethane.
What is the SMILES notation for 1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene;ethane?
The canonical SMILES for 1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene;ethane is CC.COCCOCCOCCOc1cccc(CCl)c1C.
What is the InChIKey of 1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene;ethane?
The InChIKey is LPQVKXBLGAXTBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClO4.C2H6/c1-13-14(12-16)4-3-5-15(13)20-11-10-19-9-8-18-7-6-17-2;1-2/h3-5H,6-12H2,1-2H3;1-2H3.
What are the key properties of 1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene;ethane?
1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene;ethane has a molecular weight of 332.87 g/mol, XLogP of 3.82, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylbenzene;ethane is sourced from PubChem (CID 142063314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).