1-bromo-7-methyloct-2-yne

C9H15Br — CID 71401055

IUPAC1-bromo-7-methyloct-2-yne
SMILESCC(C)CCCC#CCBr
InChIInChI=1S/C9H15Br/c1-9(2)7-5-3-4-6-8-10/h9H,3,5,7-8H2,1-2H3
InChIKeyIWZBRBBPDLPALQ-UHFFFAOYSA-N
MW203.12 g/mol
LogP3.21
Rot. Bonds3

About 1-bromo-7-methyloct-2-yne

1-bromo-7-methyloct-2-yne (PubChem CID 71401055) has the molecular formula C9H15Br and a molecular weight of 203.12 g/mol. Its IUPAC name is 1-bromo-7-methyloct-2-yne.

Molecular Properties

Compound Name1-bromo-7-methyloct-2-yne
PubChem CID71401055
Molecular FormulaC9H15Br
Molecular Weight203.12 g/mol
Exact Mass202.04
IUPAC Name1-bromo-7-methyloct-2-yne
SMILESCC(C)CCCC#CCBr
InChIInChI=1S/C9H15Br/c1-9(2)7-5-3-4-6-8-10/h9H,3,5,7-8H2,1-2H3
InChIKeyIWZBRBBPDLPALQ-UHFFFAOYSA-N
XLogP3.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.12
LogP ≤ 53.21
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

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CID 15012299
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CID 139685111
1-bromodocos-2-yne
CID 172558886
17-methyloctadec-2-yne
CID 123546762
tris(2,7-dimethyloctane);ethane;methane
CID 159869544
1-bromo-11-methyldodecane
CID 15569727
1-bromo-20-methylhenicosane
CID 10982010
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
2,14-dimethylpentadeca-4,6-diyne
CID 166501283
6-methylheptanenitrile
CID 22036153

Frequently Asked Questions

What is the IUPAC name of 1-bromo-7-methyloct-2-yne?
The IUPAC name of 1-bromo-7-methyloct-2-yne (CID 71401055) is 1-bromo-7-methyloct-2-yne.
What is the SMILES notation for 1-bromo-7-methyloct-2-yne?
The canonical SMILES for 1-bromo-7-methyloct-2-yne is CC(C)CCCC#CCBr.
What is the InChIKey of 1-bromo-7-methyloct-2-yne?
The InChIKey is IWZBRBBPDLPALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Br/c1-9(2)7-5-3-4-6-8-10/h9H,3,5,7-8H2,1-2H3.
What are the key properties of 1-bromo-7-methyloct-2-yne?
1-bromo-7-methyloct-2-yne has a molecular weight of 203.12 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-7-methyloct-2-yne is sourced from PubChem (CID 71401055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).