9-(2-bromoprop-2-enoxy)-2-methylnon-1-en-6-yne

C13H19BrO — CID 15710163

IUPAC9-(2-bromoprop-2-enoxy)-2-methylnon-1-en-6-yne
SMILESC=C(C)CCCC#CCCOCC(=C)Br
InChIInChI=1S/C13H19BrO/c1-12(2)9-7-5-4-6-8-10-15-11-13(3)14/h1,3,5,7-11H2,2H3
InChIKeyKXHZLVCJXUWNCN-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.05
Rot. Bonds7

About 9-(2-bromoprop-2-enoxy)-2-methylnon-1-en-6-yne

9-(2-bromoprop-2-enoxy)-2-methylnon-1-en-6-yne (PubChem CID 15710163) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 9-(2-bromoprop-2-enoxy)-2-methylnon-1-en-6-yne.

Molecular Properties

Compound Name9-(2-bromoprop-2-enoxy)-2-methylnon-1-en-6-yne
PubChem CID15710163
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name9-(2-bromoprop-2-enoxy)-2-methylnon-1-en-6-yne
SMILESC=C(C)CCCC#CCCOCC(=C)Br
InChIInChI=1S/C13H19BrO/c1-12(2)9-7-5-4-6-8-10-15-11-13(3)14/h1,3,5,7-11H2,2H3
InChIKeyKXHZLVCJXUWNCN-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(2-bromoprop-2-enoxy)-2-methylnon-1-en-6-yne?
The IUPAC name of 9-(2-bromoprop-2-enoxy)-2-methylnon-1-en-6-yne (CID 15710163) is 9-(2-bromoprop-2-enoxy)-2-methylnon-1-en-6-yne.
What is the SMILES notation for 9-(2-bromoprop-2-enoxy)-2-methylnon-1-en-6-yne?
The canonical SMILES for 9-(2-bromoprop-2-enoxy)-2-methylnon-1-en-6-yne is C=C(C)CCCC#CCCOCC(=C)Br.
What is the InChIKey of 9-(2-bromoprop-2-enoxy)-2-methylnon-1-en-6-yne?
The InChIKey is KXHZLVCJXUWNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-12(2)9-7-5-4-6-8-10-15-11-13(3)14/h1,3,5,7-11H2,2H3.
What are the key properties of 9-(2-bromoprop-2-enoxy)-2-methylnon-1-en-6-yne?
9-(2-bromoprop-2-enoxy)-2-methylnon-1-en-6-yne has a molecular weight of 271.20 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-bromoprop-2-enoxy)-2-methylnon-1-en-6-yne is sourced from PubChem (CID 15710163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).