4-tert-butyl-1,2-bis(3-chloropropoxy)benzene

C16H24Cl2O2 — CID 13295778

IUPAC4-tert-butyl-1,2-bis(3-chloropropoxy)benzene
SMILESCC(C)(C)c1ccc(OCCCCl)c(OCCCCl)c1
InChIInChI=1S/C16H24Cl2O2/c1-16(2,3)13-6-7-14(19-10-4-8-17)15(12-13)20-11-5-9-18/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyMIJKJBVOGVHEAD-UHFFFAOYSA-N
MW319.27 g/mol
LogP5.00
Rot. Bonds8

About 4-tert-butyl-1,2-bis(3-chloropropoxy)benzene

4-tert-butyl-1,2-bis(3-chloropropoxy)benzene (PubChem CID 13295778) has the molecular formula C16H24Cl2O2 and a molecular weight of 319.27 g/mol. Its IUPAC name is 4-tert-butyl-1,2-bis(3-chloropropoxy)benzene.

Molecular Properties

Compound Name4-tert-butyl-1,2-bis(3-chloropropoxy)benzene
PubChem CID13295778
Molecular FormulaC16H24Cl2O2
Molecular Weight319.27 g/mol
Exact Mass318.12
IUPAC Name4-tert-butyl-1,2-bis(3-chloropropoxy)benzene
SMILESCC(C)(C)c1ccc(OCCCCl)c(OCCCCl)c1
InChIInChI=1S/C16H24Cl2O2/c1-16(2,3)13-6-7-14(19-10-4-8-17)15(12-13)20-11-5-9-18/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyMIJKJBVOGVHEAD-UHFFFAOYSA-N
XLogP5.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,2-bis(3-chloropropoxy)benzene?
The IUPAC name of 4-tert-butyl-1,2-bis(3-chloropropoxy)benzene (CID 13295778) is 4-tert-butyl-1,2-bis(3-chloropropoxy)benzene.
What is the SMILES notation for 4-tert-butyl-1,2-bis(3-chloropropoxy)benzene?
The canonical SMILES for 4-tert-butyl-1,2-bis(3-chloropropoxy)benzene is CC(C)(C)c1ccc(OCCCCl)c(OCCCCl)c1.
What is the InChIKey of 4-tert-butyl-1,2-bis(3-chloropropoxy)benzene?
The InChIKey is MIJKJBVOGVHEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2O2/c1-16(2,3)13-6-7-14(19-10-4-8-17)15(12-13)20-11-5-9-18/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of 4-tert-butyl-1,2-bis(3-chloropropoxy)benzene?
4-tert-butyl-1,2-bis(3-chloropropoxy)benzene has a molecular weight of 319.27 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,2-bis(3-chloropropoxy)benzene is sourced from PubChem (CID 13295778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).