1-bromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane

C15H29BrO2 — CID 141049719

IUPAC1-bromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane
SMILESCCOC(C)OCCCCCCCCC1CC1Br
InChIInChI=1S/C15H29BrO2/c1-3-17-13(2)18-11-9-7-5-4-6-8-10-14-12-15(14)16/h13-15H,3-12H2,1-2H3
InChIKeySMKGTALMKGCMQJ-UHFFFAOYSA-N
MW321.30 g/mol
LogP4.90
Rot. Bonds12

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

1-bromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane (PubChem CID 141049719) has the molecular formula C15H29BrO2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 1-bromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane.

Molecular Properties

Compound Name1-bromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane
PubChem CID141049719
Molecular FormulaC15H29BrO2
Molecular Weight321.30 g/mol
Exact Mass320.14
IUPAC Name1-bromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane
SMILESCCOC(C)OCCCCCCCCC1CC1Br
InChIInChI=1S/C15H29BrO2/c1-3-17-13(2)18-11-9-7-5-4-6-8-10-14-12-15(14)16/h13-15H,3-12H2,1-2H3
InChIKeySMKGTALMKGCMQJ-UHFFFAOYSA-N
XLogP4.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 54.90
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-bromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane?
The IUPAC name of 1-bromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane (CID 141049719) is 1-bromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane.
What is the SMILES notation for 1-bromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane?
The canonical SMILES for 1-bromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane is CCOC(C)OCCCCCCCCC1CC1Br.
What is the InChIKey of 1-bromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane?
The InChIKey is SMKGTALMKGCMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29BrO2/c1-3-17-13(2)18-11-9-7-5-4-6-8-10-14-12-15(14)16/h13-15H,3-12H2,1-2H3.
What are the key properties of 1-bromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane?
1-bromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane has a molecular weight of 321.30 g/mol, XLogP of 4.90, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[8-(1-ethoxyethoxy)octyl]cyclopropane is sourced from PubChem (CID 141049719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).