9-[(E,1R)-1-phenylhept-2-enyl]-9-borabicyclo[3.3.1]nonane

C21H31B — CID 102153434

IUPAC9-[(E,1R)-1-phenylhept-2-enyl]-9-borabicyclo[3.3.1]nonane
SMILESCCCC/C=C/[C@@H](B1C2CCCC1CCC2)c1ccccc1
InChIInChI=1S/C21H31B/c1-2-3-4-8-17-21(18-11-6-5-7-12-18)22-19-13-9-14-20(22)16-10-15-19/h5-8,11-12,17,19-21H,2-4,9-10,13-16H2,1H3/b17-8+/t19?,20?,21-/m1/s1
InChIKeyNKTUWARULWKOCA-RYJJBMCRSA-N
MW294.29 g/mol
LogP6.66
Rot. Bonds6

About 9-[(E,1R)-1-phenylhept-2-enyl]-9-borabicyclo[3.3.1]nonane

9-[(E,1R)-1-phenylhept-2-enyl]-9-borabicyclo[3.3.1]nonane (PubChem CID 102153434) has the molecular formula C21H31B and a molecular weight of 294.29 g/mol. Its IUPAC name is 9-[(E,1R)-1-phenylhept-2-enyl]-9-borabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-[(E,1R)-1-phenylhept-2-enyl]-9-borabicyclo[3.3.1]nonane
PubChem CID102153434
Molecular FormulaC21H31B
Molecular Weight294.29 g/mol
Exact Mass294.25
IUPAC Name9-[(E,1R)-1-phenylhept-2-enyl]-9-borabicyclo[3.3.1]nonane
SMILESCCCC/C=C/[C@@H](B1C2CCCC1CCC2)c1ccccc1
InChIInChI=1S/C21H31B/c1-2-3-4-8-17-21(18-11-6-5-7-12-18)22-19-13-9-14-20(22)16-10-15-19/h5-8,11-12,17,19-21H,2-4,9-10,13-16H2,1H3/b17-8+/t19?,20?,21-/m1/s1
InChIKeyNKTUWARULWKOCA-RYJJBMCRSA-N
XLogP6.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.29
LogP ≤ 56.66
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E,1S,2R)-1-phenyloct-3-ene-1,2-diol
CID 101054881
(Z,2R)-2-phenyloct-3-en-1-ol
CID 11106477
octadec-3-en-2-ylbenzene
CID 140717946
(E)-1-phenyloct-2-en-1-ol
CID 10822082
dodec-3-en-2-ylbenzene
CID 140717956
(E,1R)-1-phenylnon-2-en-1-ol
CID 11287425
(E,2R,3S)-2-benzyl-3-phenylnon-4-en-1-ol
CID 16725114
(E,1R,2S)-2-ethoxy-1-phenyloct-3-en-1-ol
CID 10586659
1-cyclobutylpentylbenzene
CID 90897767
benzhydryl (E)-2-methyloct-3-enoate
CID 70209962
[(Z)-1-cyclopentyloct-2-enyl] N-phenylcarbamate
CID 10734137
heptatriaconta-9,28-dien-19-ylbenzene
CID 173349242

Frequently Asked Questions

What is the IUPAC name of 9-[(E,1R)-1-phenylhept-2-enyl]-9-borabicyclo[3.3.1]nonane?
The IUPAC name of 9-[(E,1R)-1-phenylhept-2-enyl]-9-borabicyclo[3.3.1]nonane (CID 102153434) is 9-[(E,1R)-1-phenylhept-2-enyl]-9-borabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-[(E,1R)-1-phenylhept-2-enyl]-9-borabicyclo[3.3.1]nonane?
The canonical SMILES for 9-[(E,1R)-1-phenylhept-2-enyl]-9-borabicyclo[3.3.1]nonane is CCCC/C=C/[C@@H](B1C2CCCC1CCC2)c1ccccc1.
What is the InChIKey of 9-[(E,1R)-1-phenylhept-2-enyl]-9-borabicyclo[3.3.1]nonane?
The InChIKey is NKTUWARULWKOCA-RYJJBMCRSA-N. The full InChI is InChI=1S/C21H31B/c1-2-3-4-8-17-21(18-11-6-5-7-12-18)22-19-13-9-14-20(22)16-10-15-19/h5-8,11-12,17,19-21H,2-4,9-10,13-16H2,1H3/b17-8+/t19?,20?,21-/m1/s1.
What are the key properties of 9-[(E,1R)-1-phenylhept-2-enyl]-9-borabicyclo[3.3.1]nonane?
9-[(E,1R)-1-phenylhept-2-enyl]-9-borabicyclo[3.3.1]nonane has a molecular weight of 294.29 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(E,1R)-1-phenylhept-2-enyl]-9-borabicyclo[3.3.1]nonane is sourced from PubChem (CID 102153434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).