[(1S,2R)-2-(2,6-dimethylhept-1-en-3-yl)-2-methylcyclopropyl]-bis(3-methylbutyl)borane

C23H45B — CID 135048195

IUPAC[(1S,2R)-2-(2,6-dimethylhept-1-en-3-yl)-2-methylcyclopropyl]-bis(3-methylbutyl)borane
SMILESC=C(C)C(CCC(C)C)[C@]1(C)C[C@@H]1B(CCC(C)C)CCC(C)C
InChIInChI=1S/C23H45B/c1-17(2)10-11-21(20(7)8)23(9)16-22(23)24(14-12-18(3)4)15-13-19(5)6/h17-19,21-22H,7,10-16H2,1-6,8-9H3/t21?,22-,23-/m0/s1
InChIKeyJYZFCEHMYAEDQM-KXNJDZORSA-N
MW332.43 g/mol
LogP7.98
Rot. Bonds12

About [(1S,2R)-2-(2,6-dimethylhept-1-en-3-yl)-2-methylcyclopropyl]-bis(3-methylbutyl)borane

[(1S,2R)-2-(2,6-dimethylhept-1-en-3-yl)-2-methylcyclopropyl]-bis(3-methylbutyl)borane (PubChem CID 135048195) has the molecular formula C23H45B and a molecular weight of 332.43 g/mol. Its IUPAC name is [(1S,2R)-2-(2,6-dimethylhept-1-en-3-yl)-2-methylcyclopropyl]-bis(3-methylbutyl)borane.

Molecular Properties

Compound Name[(1S,2R)-2-(2,6-dimethylhept-1-en-3-yl)-2-methylcyclopropyl]-bis(3-methylbutyl)borane
PubChem CID135048195
Molecular FormulaC23H45B
Molecular Weight332.43 g/mol
Exact Mass332.36
IUPAC Name[(1S,2R)-2-(2,6-dimethylhept-1-en-3-yl)-2-methylcyclopropyl]-bis(3-methylbutyl)borane
SMILESC=C(C)C(CCC(C)C)[C@]1(C)C[C@@H]1B(CCC(C)C)CCC(C)C
InChIInChI=1S/C23H45B/c1-17(2)10-11-21(20(7)8)23(9)16-22(23)24(14-12-18(3)4)15-13-19(5)6/h17-19,21-22H,7,10-16H2,1-6,8-9H3/t21?,22-,23-/m0/s1
InChIKeyJYZFCEHMYAEDQM-KXNJDZORSA-N
XLogP7.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.43
LogP ≤ 57.98
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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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(2,6-dimethylhept-1-en-3-yl)-2-methylcyclopropyl]-bis(3-methylbutyl)borane?
The IUPAC name of [(1S,2R)-2-(2,6-dimethylhept-1-en-3-yl)-2-methylcyclopropyl]-bis(3-methylbutyl)borane (CID 135048195) is [(1S,2R)-2-(2,6-dimethylhept-1-en-3-yl)-2-methylcyclopropyl]-bis(3-methylbutyl)borane.
What is the SMILES notation for [(1S,2R)-2-(2,6-dimethylhept-1-en-3-yl)-2-methylcyclopropyl]-bis(3-methylbutyl)borane?
The canonical SMILES for [(1S,2R)-2-(2,6-dimethylhept-1-en-3-yl)-2-methylcyclopropyl]-bis(3-methylbutyl)borane is C=C(C)C(CCC(C)C)[C@]1(C)C[C@@H]1B(CCC(C)C)CCC(C)C.
What is the InChIKey of [(1S,2R)-2-(2,6-dimethylhept-1-en-3-yl)-2-methylcyclopropyl]-bis(3-methylbutyl)borane?
The InChIKey is JYZFCEHMYAEDQM-KXNJDZORSA-N. The full InChI is InChI=1S/C23H45B/c1-17(2)10-11-21(20(7)8)23(9)16-22(23)24(14-12-18(3)4)15-13-19(5)6/h17-19,21-22H,7,10-16H2,1-6,8-9H3/t21?,22-,23-/m0/s1.
What are the key properties of [(1S,2R)-2-(2,6-dimethylhept-1-en-3-yl)-2-methylcyclopropyl]-bis(3-methylbutyl)borane?
[(1S,2R)-2-(2,6-dimethylhept-1-en-3-yl)-2-methylcyclopropyl]-bis(3-methylbutyl)borane has a molecular weight of 332.43 g/mol, XLogP of 7.98, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(2,6-dimethylhept-1-en-3-yl)-2-methylcyclopropyl]-bis(3-methylbutyl)borane is sourced from PubChem (CID 135048195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).