1,1,2-tribromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane

C15H27Br3O2 — CID 67374600

IUPAC1,1,2-tribromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane
SMILESCCOC(C)OCCCCCCCCC1(Br)CC1(Br)Br
InChIInChI=1S/C15H27Br3O2/c1-3-19-13(2)20-11-9-7-5-4-6-8-10-14(16)12-15(14,17)18/h13H,3-12H2,1-2H3
InChIKeyRARHWNGCNSRCNQ-UHFFFAOYSA-N
MW479.09 g/mol
LogP6.14
Rot. Bonds12

About 1,1,2-tribromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane

1,1,2-tribromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane (PubChem CID 67374600) has the molecular formula C15H27Br3O2 and a molecular weight of 479.09 g/mol. Its IUPAC name is 1,1,2-tribromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane.

Molecular Properties

Compound Name1,1,2-tribromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane
PubChem CID67374600
Molecular FormulaC15H27Br3O2
Molecular Weight479.09 g/mol
Exact Mass475.96
IUPAC Name1,1,2-tribromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane
SMILESCCOC(C)OCCCCCCCCC1(Br)CC1(Br)Br
InChIInChI=1S/C15H27Br3O2/c1-3-19-13(2)20-11-9-7-5-4-6-8-10-14(16)12-15(14,17)18/h13H,3-12H2,1-2H3
InChIKeyRARHWNGCNSRCNQ-UHFFFAOYSA-N
XLogP6.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.09
LogP ≤ 56.14
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'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,2-tribromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane?
The IUPAC name of 1,1,2-tribromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane (CID 67374600) is 1,1,2-tribromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane.
What is the SMILES notation for 1,1,2-tribromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane?
The canonical SMILES for 1,1,2-tribromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane is CCOC(C)OCCCCCCCCC1(Br)CC1(Br)Br.
What is the InChIKey of 1,1,2-tribromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane?
The InChIKey is RARHWNGCNSRCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27Br3O2/c1-3-19-13(2)20-11-9-7-5-4-6-8-10-14(16)12-15(14,17)18/h13H,3-12H2,1-2H3.
What are the key properties of 1,1,2-tribromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane?
1,1,2-tribromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane has a molecular weight of 479.09 g/mol, XLogP of 6.14, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-tribromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane is sourced from PubChem (CID 67374600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).