1-bromo-3-ethylhept-1-yne

C9H15Br — CID 170897896

IUPAC1-bromo-3-ethylhept-1-yne
SMILESCCCCC(C#CBr)CC
InChIInChI=1S/C9H15Br/c1-3-5-6-9(4-2)7-8-10/h9H,3-6H2,1-2H3
InChIKeyLGQWMMRZNIBOJH-UHFFFAOYSA-N
MW203.12 g/mol
LogP3.56
Rot. Bonds4

About 1-bromo-3-ethylhept-1-yne

1-bromo-3-ethylhept-1-yne (PubChem CID 170897896) has the molecular formula C9H15Br and a molecular weight of 203.12 g/mol. Its IUPAC name is 1-bromo-3-ethylhept-1-yne.

Molecular Properties

Compound Name1-bromo-3-ethylhept-1-yne
PubChem CID170897896
Molecular FormulaC9H15Br
Molecular Weight203.12 g/mol
Exact Mass202.04
IUPAC Name1-bromo-3-ethylhept-1-yne
SMILESCCCCC(C#CBr)CC
InChIInChI=1S/C9H15Br/c1-3-5-6-9(4-2)7-8-10/h9H,3-6H2,1-2H3
InChIKeyLGQWMMRZNIBOJH-UHFFFAOYSA-N
XLogP3.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.12
LogP ≤ 53.56
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

dibutyl-ethyl-methylphosphanium
CID 58444360
6-ethyloctadec-4-yne-3,3-diol
CID 150851053
4-bromo-2,3,5,6-tetrafluoroaniline;4-(3-ethylhept-1-ynyl)-2,3,5,6-tetrafluoroaniline
CID 158916569
7-ethylpentadeca-1,8-diyne
CID 91350029
tributyl(methyl)phosphanium
CID 2760115
4-ethylhept-5-yn-1-ol
CID 130152282
hept-1-yne-1,3-diol
CID 18401946
5-ethylundeca-1,6-diyne
CID 173151584
2-(bromomethyl)-4-ethyloctanenitrile
CID 55162459
2-(chloromethyl)hexanenitrile
CID 63215232
tributyl(methyl)phosphanium iodide
CID 2760114
1-bromopent-1-yne-3-thiol
CID 57313006

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-ethylhept-1-yne?
The IUPAC name of 1-bromo-3-ethylhept-1-yne (CID 170897896) is 1-bromo-3-ethylhept-1-yne.
What is the SMILES notation for 1-bromo-3-ethylhept-1-yne?
The canonical SMILES for 1-bromo-3-ethylhept-1-yne is CCCCC(C#CBr)CC.
What is the InChIKey of 1-bromo-3-ethylhept-1-yne?
The InChIKey is LGQWMMRZNIBOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15Br/c1-3-5-6-9(4-2)7-8-10/h9H,3-6H2,1-2H3.
What are the key properties of 1-bromo-3-ethylhept-1-yne?
1-bromo-3-ethylhept-1-yne has a molecular weight of 203.12 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-ethylhept-1-yne is sourced from PubChem (CID 170897896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).