1-tert-butyl-3,5-bis(3-chloropropyl)benzene

C16H24Cl2 — CID 89314999

IUPAC1-tert-butyl-3,5-bis(3-chloropropyl)benzene
SMILESCC(C)(C)c1cc(CCCCl)cc(CCCCl)c1
InChIInChI=1S/C16H24Cl2/c1-16(2,3)15-11-13(6-4-8-17)10-14(12-15)7-5-9-18/h10-12H,4-9H2,1-3H3
InChIKeyFSBNLUNFQGEVPZ-UHFFFAOYSA-N
MW287.27 g/mol
LogP5.33
Rot. Bonds6

About 1-tert-butyl-3,5-bis(3-chloropropyl)benzene

1-tert-butyl-3,5-bis(3-chloropropyl)benzene (PubChem CID 89314999) has the molecular formula C16H24Cl2 and a molecular weight of 287.27 g/mol. Its IUPAC name is 1-tert-butyl-3,5-bis(3-chloropropyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-3,5-bis(3-chloropropyl)benzene
PubChem CID89314999
Molecular FormulaC16H24Cl2
Molecular Weight287.27 g/mol
Exact Mass286.13
IUPAC Name1-tert-butyl-3,5-bis(3-chloropropyl)benzene
SMILESCC(C)(C)c1cc(CCCCl)cc(CCCCl)c1
InChIInChI=1S/C16H24Cl2/c1-16(2,3)15-11-13(6-4-8-17)10-14(12-15)7-5-9-18/h10-12H,4-9H2,1-3H3
InChIKeyFSBNLUNFQGEVPZ-UHFFFAOYSA-N
XLogP5.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.27
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-bis(3-chloropropyl)benzene?
The IUPAC name of 1-tert-butyl-3,5-bis(3-chloropropyl)benzene (CID 89314999) is 1-tert-butyl-3,5-bis(3-chloropropyl)benzene.
What is the SMILES notation for 1-tert-butyl-3,5-bis(3-chloropropyl)benzene?
The canonical SMILES for 1-tert-butyl-3,5-bis(3-chloropropyl)benzene is CC(C)(C)c1cc(CCCCl)cc(CCCCl)c1.
What is the InChIKey of 1-tert-butyl-3,5-bis(3-chloropropyl)benzene?
The InChIKey is FSBNLUNFQGEVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2/c1-16(2,3)15-11-13(6-4-8-17)10-14(12-15)7-5-9-18/h10-12H,4-9H2,1-3H3.
What are the key properties of 1-tert-butyl-3,5-bis(3-chloropropyl)benzene?
1-tert-butyl-3,5-bis(3-chloropropyl)benzene has a molecular weight of 287.27 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-bis(3-chloropropyl)benzene is sourced from PubChem (CID 89314999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).