8-bromo-5-methylnona-5,6,7-trien-1-yne

C10H11Br — CID 14565307

IUPAC8-bromo-5-methylnona-5,6,7-trien-1-yne
SMILESC#CCCC(C)=C=C=C(C)Br
InChIInChI=1S/C10H11Br/c1-4-5-6-9(2)7-8-10(3)11/h1H,5-6H2,2-3H3/b10-9-
InChIKeyIKHCCZPDYJGTGR-KTKRTIGZSA-N
MW211.10 g/mol
LogP3.40
Rot. Bonds2

About 8-bromo-5-methylnona-5,6,7-trien-1-yne

8-bromo-5-methylnona-5,6,7-trien-1-yne (PubChem CID 14565307) has the molecular formula C10H11Br and a molecular weight of 211.10 g/mol. Its IUPAC name is 8-bromo-5-methylnona-5,6,7-trien-1-yne.

Molecular Properties

Compound Name8-bromo-5-methylnona-5,6,7-trien-1-yne
PubChem CID14565307
Molecular FormulaC10H11Br
Molecular Weight211.10 g/mol
Exact Mass210.00
IUPAC Name8-bromo-5-methylnona-5,6,7-trien-1-yne
SMILESC#CCCC(C)=C=C=C(C)Br
InChIInChI=1S/C10H11Br/c1-4-5-6-9(2)7-8-10(3)11/h1H,5-6H2,2-3H3/b10-9-
InChIKeyIKHCCZPDYJGTGR-KTKRTIGZSA-N
XLogP3.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.10
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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(E)-3-methylhept-2-en-6-ynal
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2-methylhept-1-en-6-yne
CID 10396805
(Z)-N,3-dimethylhept-2-en-6-yn-1-amine
CID 163417578
1-methoxyoct-7-yn-4-one
CID 65092248
[(E)-but-2-enyl] pent-4-ynoate
CID 14112484
8-methyltetradeca-6,7-dien-1,13-diyne
CID 102123509
methanamine;N-methylpent-4-ynamide
CID 160899629
1-(2-methylphenyl)hept-6-yn-3-one
CID 105100824
N-[(4-methylphenyl)methyl]hex-1-en-5-yn-2-amine
CID 156543770
(E)-4-bromopent-3-en-1-yne
CID 143778319
1-ethoxyoct-7-yn-4-one
CID 105100778

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-methylnona-5,6,7-trien-1-yne?
The IUPAC name of 8-bromo-5-methylnona-5,6,7-trien-1-yne (CID 14565307) is 8-bromo-5-methylnona-5,6,7-trien-1-yne.
What is the SMILES notation for 8-bromo-5-methylnona-5,6,7-trien-1-yne?
The canonical SMILES for 8-bromo-5-methylnona-5,6,7-trien-1-yne is C#CCCC(C)=C=C=C(C)Br.
What is the InChIKey of 8-bromo-5-methylnona-5,6,7-trien-1-yne?
The InChIKey is IKHCCZPDYJGTGR-KTKRTIGZSA-N. The full InChI is InChI=1S/C10H11Br/c1-4-5-6-9(2)7-8-10(3)11/h1H,5-6H2,2-3H3/b10-9-.
What are the key properties of 8-bromo-5-methylnona-5,6,7-trien-1-yne?
8-bromo-5-methylnona-5,6,7-trien-1-yne has a molecular weight of 211.10 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-methylnona-5,6,7-trien-1-yne is sourced from PubChem (CID 14565307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).