6-bromohex-5-ynyl acetate

C8H11BrO2 — CID 122444805

IUPAC6-bromohex-5-ynyl acetate
SMILESCC(=O)OCCCCC#CBr
InChIInChI=1S/C8H11BrO2/c1-8(10)11-7-5-3-2-4-6-9/h2-3,5,7H2,1H3
InChIKeyMMRSLMXNXRHKEQ-UHFFFAOYSA-N
MW219.08 g/mol
LogP2.08
Rot. Bonds4

About 6-bromohex-5-ynyl acetate

6-bromohex-5-ynyl acetate (PubChem CID 122444805) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is 6-bromohex-5-ynyl acetate.

Molecular Properties

Compound Name6-bromohex-5-ynyl acetate
PubChem CID122444805
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name6-bromohex-5-ynyl acetate
SMILESCC(=O)OCCCCC#CBr
InChIInChI=1S/C8H11BrO2/c1-8(10)11-7-5-3-2-4-6-9/h2-3,5,7H2,1H3
InChIKeyMMRSLMXNXRHKEQ-UHFFFAOYSA-N
XLogP2.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dodec-10-ynyl acetate
CID 13135130
12-chlorododec-7-ynyl acetate
CID 134994836
11-acetyloxyundecyl acetate
CID 87784419
pentadec-13-en-11-ynyl acetate
CID 154077168
dodec-10-en-8-ynyl acetate
CID 154077171
11-tri(propan-2-yl)silylundec-10-ynyl acetate
CID 101472039
hexadec-13-en-11-ynyl acetate
CID 73165417
methane;4-methoxybutyl acetate
CID 160669604
copper;4-hydroxybutyl acetate
CID 174883849
4-ethylsulfonylbutyl acetate
CID 148641291
(10-bromo-10-oxodecyl) acetate
CID 141175497
7-cyanohept-3-ynyl acetate
CID 102340058

Frequently Asked Questions

What is the IUPAC name of 6-bromohex-5-ynyl acetate?
The IUPAC name of 6-bromohex-5-ynyl acetate (CID 122444805) is 6-bromohex-5-ynyl acetate.
What is the SMILES notation for 6-bromohex-5-ynyl acetate?
The canonical SMILES for 6-bromohex-5-ynyl acetate is CC(=O)OCCCCC#CBr.
What is the InChIKey of 6-bromohex-5-ynyl acetate?
The InChIKey is MMRSLMXNXRHKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO2/c1-8(10)11-7-5-3-2-4-6-9/h2-3,5,7H2,1H3.
What are the key properties of 6-bromohex-5-ynyl acetate?
6-bromohex-5-ynyl acetate has a molecular weight of 219.08 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohex-5-ynyl acetate is sourced from PubChem (CID 122444805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).