1,3-dichloro-2-[2-(3,3,4-trimethylpentoxy)ethoxymethyl]benzene

C17H26Cl2O2 — CID 90905849

IUPAC1,3-dichloro-2-[2-(3,3,4-trimethylpentoxy)ethoxymethyl]benzene
SMILESCC(C)C(C)(C)CCOCCOCc1c(Cl)cccc1Cl
InChIInChI=1S/C17H26Cl2O2/c1-13(2)17(3,4)8-9-20-10-11-21-12-14-15(18)6-5-7-16(14)19/h5-7,13H,8-12H2,1-4H3
InChIKeyVJENTWSQDYKZCC-UHFFFAOYSA-N
MW333.30 g/mol
LogP5.60
Rot. Bonds9

About 1,3-dichloro-2-[2-(3,3,4-trimethylpentoxy)ethoxymethyl]benzene

1,3-dichloro-2-[2-(3,3,4-trimethylpentoxy)ethoxymethyl]benzene (PubChem CID 90905849) has the molecular formula C17H26Cl2O2 and a molecular weight of 333.30 g/mol. Its IUPAC name is 1,3-dichloro-2-[2-(3,3,4-trimethylpentoxy)ethoxymethyl]benzene.

Molecular Properties

Compound Name1,3-dichloro-2-[2-(3,3,4-trimethylpentoxy)ethoxymethyl]benzene
PubChem CID90905849
Molecular FormulaC17H26Cl2O2
Molecular Weight333.30 g/mol
Exact Mass332.13
IUPAC Name1,3-dichloro-2-[2-(3,3,4-trimethylpentoxy)ethoxymethyl]benzene
SMILESCC(C)C(C)(C)CCOCCOCc1c(Cl)cccc1Cl
InChIInChI=1S/C17H26Cl2O2/c1-13(2)17(3,4)8-9-20-10-11-21-12-14-15(18)6-5-7-16(14)19/h5-7,13H,8-12H2,1-4H3
InChIKeyVJENTWSQDYKZCC-UHFFFAOYSA-N
XLogP5.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.30
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[2-(3,3,4-trimethylpentoxy)ethoxymethyl]benzene?
The IUPAC name of 1,3-dichloro-2-[2-(3,3,4-trimethylpentoxy)ethoxymethyl]benzene (CID 90905849) is 1,3-dichloro-2-[2-(3,3,4-trimethylpentoxy)ethoxymethyl]benzene.
What is the SMILES notation for 1,3-dichloro-2-[2-(3,3,4-trimethylpentoxy)ethoxymethyl]benzene?
The canonical SMILES for 1,3-dichloro-2-[2-(3,3,4-trimethylpentoxy)ethoxymethyl]benzene is CC(C)C(C)(C)CCOCCOCc1c(Cl)cccc1Cl.
What is the InChIKey of 1,3-dichloro-2-[2-(3,3,4-trimethylpentoxy)ethoxymethyl]benzene?
The InChIKey is VJENTWSQDYKZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2O2/c1-13(2)17(3,4)8-9-20-10-11-21-12-14-15(18)6-5-7-16(14)19/h5-7,13H,8-12H2,1-4H3.
What are the key properties of 1,3-dichloro-2-[2-(3,3,4-trimethylpentoxy)ethoxymethyl]benzene?
1,3-dichloro-2-[2-(3,3,4-trimethylpentoxy)ethoxymethyl]benzene has a molecular weight of 333.30 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[2-(3,3,4-trimethylpentoxy)ethoxymethyl]benzene is sourced from PubChem (CID 90905849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).