(E)-1-bromoundec-2-en-5-yne

C11H17Br — CID 11287641

IUPAC(E)-1-bromoundec-2-en-5-yne
SMILESCCCCCC#CC/C=C/CBr
InChIInChI=1S/C11H17Br/c1-2-3-4-5-6-7-8-9-10-11-12/h9-10H,2-5,8,11H2,1H3/b10-9+
InChIKeyBITGDVKNJINARH-MDZDMXLPSA-N
MW229.16 g/mol
LogP3.91
Rot. Bonds5

About (E)-1-bromoundec-2-en-5-yne

(E)-1-bromoundec-2-en-5-yne (PubChem CID 11287641) has the molecular formula C11H17Br and a molecular weight of 229.16 g/mol. Its IUPAC name is (E)-1-bromoundec-2-en-5-yne.

Molecular Properties

Compound Name(E)-1-bromoundec-2-en-5-yne
PubChem CID11287641
Molecular FormulaC11H17Br
Molecular Weight229.16 g/mol
Exact Mass228.05
IUPAC Name(E)-1-bromoundec-2-en-5-yne
SMILESCCCCCC#CC/C=C/CBr
InChIInChI=1S/C11H17Br/c1-2-3-4-5-6-7-8-9-10-11-12/h9-10H,2-5,8,11H2,1H3/b10-9+
InChIKeyBITGDVKNJINARH-MDZDMXLPSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.16
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(Z)-pentadec-6-en-9-yne
CID 10703505
(E)-1-bromotridec-2-en-4,7-diyne
CID 14187581
1-bromodec-4-yne
CID 22621683
(E)-tridec-4-en-7-yn-1-ol
CID 6437422
henicos-8-yne
CID 22224321
1-bromoundec-4-yne
CID 86210220
1-bromodocos-2-yne
CID 172558886
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
1-bromononadec-2-ene
CID 174854290
1-bromonon-2-ene
CID 54029005
hexadeca-3,9-diyne
CID 54568863

Frequently Asked Questions

What is the IUPAC name of (E)-1-bromoundec-2-en-5-yne?
The IUPAC name of (E)-1-bromoundec-2-en-5-yne (CID 11287641) is (E)-1-bromoundec-2-en-5-yne.
What is the SMILES notation for (E)-1-bromoundec-2-en-5-yne?
The canonical SMILES for (E)-1-bromoundec-2-en-5-yne is CCCCCC#CC/C=C/CBr.
What is the InChIKey of (E)-1-bromoundec-2-en-5-yne?
The InChIKey is BITGDVKNJINARH-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H17Br/c1-2-3-4-5-6-7-8-9-10-11-12/h9-10H,2-5,8,11H2,1H3/b10-9+.
What are the key properties of (E)-1-bromoundec-2-en-5-yne?
(E)-1-bromoundec-2-en-5-yne has a molecular weight of 229.16 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromoundec-2-en-5-yne is sourced from PubChem (CID 11287641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).