1-(3-bromobut-2-enoxy)pentane

C9H17BrO — CID 91321671

IUPAC1-(3-bromobut-2-enoxy)pentane
SMILESCCCCCOCC=C(C)Br
InChIInChI=1S/C9H17BrO/c1-3-4-5-7-11-8-6-9(2)10/h6H,3-5,7-8H2,1-2H3
InChIKeyRCLAMMPVFXEFHT-UHFFFAOYSA-N
MW221.14 g/mol
LogP3.49
Rot. Bonds6

About 1-(3-bromobut-2-enoxy)pentane

1-(3-bromobut-2-enoxy)pentane (PubChem CID 91321671) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is 1-(3-bromobut-2-enoxy)pentane.

Molecular Properties

Compound Name1-(3-bromobut-2-enoxy)pentane
PubChem CID91321671
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name1-(3-bromobut-2-enoxy)pentane
SMILESCCCCCOCC=C(C)Br
InChIInChI=1S/C9H17BrO/c1-3-4-5-7-11-8-6-9(2)10/h6H,3-5,7-8H2,1-2H3
InChIKeyRCLAMMPVFXEFHT-UHFFFAOYSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-bromobut-2-enoxy)pentane?
The IUPAC name of 1-(3-bromobut-2-enoxy)pentane (CID 91321671) is 1-(3-bromobut-2-enoxy)pentane.
What is the SMILES notation for 1-(3-bromobut-2-enoxy)pentane?
The canonical SMILES for 1-(3-bromobut-2-enoxy)pentane is CCCCCOCC=C(C)Br.
What is the InChIKey of 1-(3-bromobut-2-enoxy)pentane?
The InChIKey is RCLAMMPVFXEFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO/c1-3-4-5-7-11-8-6-9(2)10/h6H,3-5,7-8H2,1-2H3.
What are the key properties of 1-(3-bromobut-2-enoxy)pentane?
1-(3-bromobut-2-enoxy)pentane has a molecular weight of 221.14 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobut-2-enoxy)pentane is sourced from PubChem (CID 91321671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).