9-[(Z)-2-bromooct-1-enyl]-9-borabicyclo[3.3.1]nonane

C16H28BBr — CID 134903941

IUPAC9-[(Z)-2-bromooct-1-enyl]-9-borabicyclo[3.3.1]nonane
SMILESCCCCCC/C(Br)=C/B1C2CCCC1CCC2
InChIInChI=1S/C16H28BBr/c1-2-3-4-5-12-16(18)13-17-14-8-6-9-15(17)11-7-10-14/h13-15H,2-12H2,1H3/b16-13-
InChIKeyFUCPNAJMJWMXLJ-SSZFMOIBSA-N
MW311.12 g/mol
LogP6.38
Rot. Bonds6

About 9-[(Z)-2-bromooct-1-enyl]-9-borabicyclo[3.3.1]nonane

9-[(Z)-2-bromooct-1-enyl]-9-borabicyclo[3.3.1]nonane (PubChem CID 134903941) has the molecular formula C16H28BBr and a molecular weight of 311.12 g/mol. Its IUPAC name is 9-[(Z)-2-bromooct-1-enyl]-9-borabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-[(Z)-2-bromooct-1-enyl]-9-borabicyclo[3.3.1]nonane
PubChem CID134903941
Molecular FormulaC16H28BBr
Molecular Weight311.12 g/mol
Exact Mass310.15
IUPAC Name9-[(Z)-2-bromooct-1-enyl]-9-borabicyclo[3.3.1]nonane
SMILESCCCCCC/C(Br)=C/B1C2CCCC1CCC2
InChIInChI=1S/C16H28BBr/c1-2-3-4-5-12-16(18)13-17-14-8-6-9-15(17)11-7-10-14/h13-15H,2-12H2,1H3/b16-13-
InChIKeyFUCPNAJMJWMXLJ-SSZFMOIBSA-N
XLogP6.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.12
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-2-bromodec-1-enyl]cyclohexene
CID 71493572
(13E,15E)-13,16-dibromooctacosa-13,15-diene
CID 101467578
9-[(Z)-1-bromooct-1-enyl]-9-borabicyclo[3.3.1]nonane
CID 14571418
(Z)-3-bromooct-2-ene
CID 13181431
(E)-1,2-dibromohept-1-ene
CID 134985754
1-cyclobutyldodecan-1-one
CID 115811550
1-(2-methylcyclopentyl)decan-1-one
CID 107186745
1-(2-methylcyclopentyl)heptan-1-one
CID 107186756
N-cyclobutylhexadecanamide
CID 67041463
N-cyclobutylicosanamide
CID 10384249
bicyclo[2.2.1]heptane;heptane
CID 161465006
9-hexoxy-9-borabicyclo[3.3.1]nonane
CID 86146265

Frequently Asked Questions

What is the IUPAC name of 9-[(Z)-2-bromooct-1-enyl]-9-borabicyclo[3.3.1]nonane?
The IUPAC name of 9-[(Z)-2-bromooct-1-enyl]-9-borabicyclo[3.3.1]nonane (CID 134903941) is 9-[(Z)-2-bromooct-1-enyl]-9-borabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-[(Z)-2-bromooct-1-enyl]-9-borabicyclo[3.3.1]nonane?
The canonical SMILES for 9-[(Z)-2-bromooct-1-enyl]-9-borabicyclo[3.3.1]nonane is CCCCCC/C(Br)=C/B1C2CCCC1CCC2.
What is the InChIKey of 9-[(Z)-2-bromooct-1-enyl]-9-borabicyclo[3.3.1]nonane?
The InChIKey is FUCPNAJMJWMXLJ-SSZFMOIBSA-N. The full InChI is InChI=1S/C16H28BBr/c1-2-3-4-5-12-16(18)13-17-14-8-6-9-15(17)11-7-10-14/h13-15H,2-12H2,1H3/b16-13-.
What are the key properties of 9-[(Z)-2-bromooct-1-enyl]-9-borabicyclo[3.3.1]nonane?
9-[(Z)-2-bromooct-1-enyl]-9-borabicyclo[3.3.1]nonane has a molecular weight of 311.12 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(Z)-2-bromooct-1-enyl]-9-borabicyclo[3.3.1]nonane is sourced from PubChem (CID 134903941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).