diethyl-[(1R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]borane

C14H25B — CID 10867418

IUPACdiethyl-[(1R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]borane
SMILESCCB(CC)C1C[C@@H]2[C@H](C=C1C)C2(C)C
InChIInChI=1S/C14H25B/c1-6-15(7-2)13-9-12-11(8-10(13)3)14(12,4)5/h8,11-13H,6-7,9H2,1-5H3/t11-,12+,13?/m0/s1
InChIKeyOYIAUINSRKMKMN-LAGVYOHYSA-N
MW204.17 g/mol
LogP4.51
Rot. Bonds3

About diethyl-[(1R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]borane

diethyl-[(1R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]borane (PubChem CID 10867418) has the molecular formula C14H25B and a molecular weight of 204.17 g/mol. Its IUPAC name is diethyl-[(1R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]borane.

Molecular Properties

Compound Namediethyl-[(1R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]borane
PubChem CID10867418
Molecular FormulaC14H25B
Molecular Weight204.17 g/mol
Exact Mass204.20
IUPAC Namediethyl-[(1R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]borane
SMILESCCB(CC)C1C[C@@H]2[C@H](C=C1C)C2(C)C
InChIInChI=1S/C14H25B/c1-6-15(7-2)13-9-12-11(8-10(13)3)14(12,4)5/h8,11-13H,6-7,9H2,1-5H3/t11-,12+,13?/m0/s1
InChIKeyOYIAUINSRKMKMN-LAGVYOHYSA-N
XLogP4.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.17
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,6R)-4,7,7-trimethylbicyclo[4.1.0]hept-4-en-3-ol
CID 124556662
[(1R,3R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl acetate
CID 13439759
1-[(1S,3S,6R)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]ethanone
CID 40511718
(4,7,7-trimethyl-3-bicyclo[4.1.0]hept-2-enyl)methyl acetate
CID 19425319
[(1R,3S,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]methyl 2-piperidin-1-ium-1-ylacetate
CID 11905366
[(1R,6R)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl]methanol
CID 98049886
3,7,11,11-tetramethylbicyclo[8.1.0]undec-2-ene
CID 162801028
(1R,2Z,6E,10R)-3,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene
CID 162901796
(1S,2E,6E)-3,7,11,11-tetramethylbicyclo[8.1.0]undeca-2,6-diene
CID 164666823
[(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate
CID 163185387
methyl-bis(4,6,6-trimethyl-3-bicyclo[3.1.1]hept-2-enyl)boranuide
CID 173394328
(1S,4R)-2,3-dimethylbicyclo[2.2.1]hept-2-ene;2,7,7-trimethylbicyclo[2.2.1]hept-2-ene
CID 173324506

Frequently Asked Questions

What is the IUPAC name of diethyl-[(1R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]borane?
The IUPAC name of diethyl-[(1R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]borane (CID 10867418) is diethyl-[(1R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]borane.
What is the SMILES notation for diethyl-[(1R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]borane?
The canonical SMILES for diethyl-[(1R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]borane is CCB(CC)C1C[C@@H]2[C@H](C=C1C)C2(C)C.
What is the InChIKey of diethyl-[(1R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]borane?
The InChIKey is OYIAUINSRKMKMN-LAGVYOHYSA-N. The full InChI is InChI=1S/C14H25B/c1-6-15(7-2)13-9-12-11(8-10(13)3)14(12,4)5/h8,11-13H,6-7,9H2,1-5H3/t11-,12+,13?/m0/s1.
What are the key properties of diethyl-[(1R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]borane?
diethyl-[(1R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]borane has a molecular weight of 204.17 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-[(1R,6S)-4,7,7-trimethyl-3-bicyclo[4.1.0]hept-4-enyl]borane is sourced from PubChem (CID 10867418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).