8-bromo-2-methyloct-2-en-6-yne

C9H13Br — CID 11745679

IUPAC8-bromo-2-methyloct-2-en-6-yne
SMILESCC(C)=CCCC#CCBr
InChIInChI=1S/C9H13Br/c1-9(2)7-5-3-4-6-8-10/h7H,3,5,8H2,1-2H3
InChIKeyZOLYERHUAZXWER-UHFFFAOYSA-N
MW201.11 g/mol
LogP3.13
Rot. Bonds2

About 8-bromo-2-methyloct-2-en-6-yne

8-bromo-2-methyloct-2-en-6-yne (PubChem CID 11745679) has the molecular formula C9H13Br and a molecular weight of 201.11 g/mol. Its IUPAC name is 8-bromo-2-methyloct-2-en-6-yne.

Molecular Properties

Compound Name8-bromo-2-methyloct-2-en-6-yne
PubChem CID11745679
Molecular FormulaC9H13Br
Molecular Weight201.11 g/mol
Exact Mass200.02
IUPAC Name8-bromo-2-methyloct-2-en-6-yne
SMILESCC(C)=CCCC#CCBr
InChIInChI=1S/C9H13Br/c1-9(2)7-5-3-4-6-8-10/h7H,3,5,8H2,1-2H3
InChIKeyZOLYERHUAZXWER-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.11
LogP ≤ 53.13
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

1-bromo-5-(3-methylbut-2-enoxy)pent-2-yne
CID 164887675
2-methyl-8-(3-methylbut-2-enoxy)oct-2-en-6-yne
CID 102356227
(6E)-7,11-dimethyldodeca-6,10-dien-2-yn-1-ol
CID 11830599
(9E)-10,14-dimethylpentadeca-9,13-dien-5-yn-2-one
CID 10060501
8-methylnon-7-en-2-yn-1-ol
CID 130127240
trimethyl(6,10,14-trimethylpentadeca-5,9,13-trien-1-ynyl)silane
CID 73095183
7-methyloct-6-en-3-yn-1-ol
CID 130128735
N,N-diethyl-4-methylpent-3-en-1-amine
CID 12610282
(6Z)-1-bromo-3,7,11-trimethyldodeca-2,6,10-triene
CID 88841659
2-methylhex-2-ene;oxalonitrile
CID 174896444
(6S)-8-bromo-2,6-dimethyloct-2-ene;8-bromo-2,6-dimethyloct-2-ene
CID 131736485
(6S)-8-bromo-2,6-dimethyloct-2-ene
CID 10900106

Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-methyloct-2-en-6-yne?
The IUPAC name of 8-bromo-2-methyloct-2-en-6-yne (CID 11745679) is 8-bromo-2-methyloct-2-en-6-yne.
What is the SMILES notation for 8-bromo-2-methyloct-2-en-6-yne?
The canonical SMILES for 8-bromo-2-methyloct-2-en-6-yne is CC(C)=CCCC#CCBr.
What is the InChIKey of 8-bromo-2-methyloct-2-en-6-yne?
The InChIKey is ZOLYERHUAZXWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br/c1-9(2)7-5-3-4-6-8-10/h7H,3,5,8H2,1-2H3.
What are the key properties of 8-bromo-2-methyloct-2-en-6-yne?
8-bromo-2-methyloct-2-en-6-yne has a molecular weight of 201.11 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-methyloct-2-en-6-yne is sourced from PubChem (CID 11745679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).