1-bromoundec-4-yne

C11H19Br — CID 86210220

IUPAC1-bromoundec-4-yne
SMILESCCCCCCC#CCCCBr
InChIInChI=1S/C11H19Br/c1-2-3-4-5-6-7-8-9-10-11-12/h2-6,9-11H2,1H3
InChIKeyCHPKYGVPFHSFPT-UHFFFAOYSA-N
MW231.18 g/mol
LogP4.14
Rot. Bonds6

About 1-bromoundec-4-yne

1-bromoundec-4-yne (PubChem CID 86210220) has the molecular formula C11H19Br and a molecular weight of 231.18 g/mol. Its IUPAC name is 1-bromoundec-4-yne.

Molecular Properties

Compound Name1-bromoundec-4-yne
PubChem CID86210220
Molecular FormulaC11H19Br
Molecular Weight231.18 g/mol
Exact Mass230.07
IUPAC Name1-bromoundec-4-yne
SMILESCCCCCCC#CCCCBr
InChIInChI=1S/C11H19Br/c1-2-3-4-5-6-7-8-9-10-11-12/h2-6,9-11H2,1H3
InChIKeyCHPKYGVPFHSFPT-UHFFFAOYSA-N
XLogP4.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.18
LogP ≤ 54.14
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-bromodec-4-yne
CID 22621683
henicos-8-yne
CID 22224321
1-bromodocos-2-yne
CID 172558886
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
hexadeca-3,9-diyne
CID 54568863
hexacos-3-yne
CID 22223851
1-bromododeca-5,7-diyne
CID 125480543
1-bromooctadecane
CID 8218
1-bromooctane
CID 159764808
1-bromononadecane
CID 20496
icosa-5,8,11-triyne
CID 139696043

Frequently Asked Questions

What is the IUPAC name of 1-bromoundec-4-yne?
The IUPAC name of 1-bromoundec-4-yne (CID 86210220) is 1-bromoundec-4-yne.
What is the SMILES notation for 1-bromoundec-4-yne?
The canonical SMILES for 1-bromoundec-4-yne is CCCCCCC#CCCCBr.
What is the InChIKey of 1-bromoundec-4-yne?
The InChIKey is CHPKYGVPFHSFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19Br/c1-2-3-4-5-6-7-8-9-10-11-12/h2-6,9-11H2,1H3.
What are the key properties of 1-bromoundec-4-yne?
1-bromoundec-4-yne has a molecular weight of 231.18 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromoundec-4-yne is sourced from PubChem (CID 86210220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).