[(Z)-1,4-dichlorobut-2-en-2-yl]-bis[(1S,2S)-2-methylcyclohexyl]borane

C18H31BCl2 — CID 135048421

IUPAC[(Z)-1,4-dichlorobut-2-en-2-yl]-bis[(1S,2S)-2-methylcyclohexyl]borane
SMILESC[C@H]1CCCC[C@@H]1B(/C(=C/CCl)CCl)[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C18H31BCl2/c1-14-7-3-5-9-17(14)19(16(13-21)11-12-20)18-10-6-4-8-15(18)2/h11,14-15,17-18H,3-10,12-13H2,1-2H3/b16-11+/t14-,15-,17-,18-/m0/s1
InChIKeyPVYQAVOHZGPESB-NRBHOQJMSA-N
MW329.16 g/mol
LogP6.59
Rot. Bonds5

About [(Z)-1,4-dichlorobut-2-en-2-yl]-bis[(1S,2S)-2-methylcyclohexyl]borane

[(Z)-1,4-dichlorobut-2-en-2-yl]-bis[(1S,2S)-2-methylcyclohexyl]borane (PubChem CID 135048421) has the molecular formula C18H31BCl2 and a molecular weight of 329.16 g/mol. Its IUPAC name is [(Z)-1,4-dichlorobut-2-en-2-yl]-bis[(1S,2S)-2-methylcyclohexyl]borane.

Molecular Properties

Compound Name[(Z)-1,4-dichlorobut-2-en-2-yl]-bis[(1S,2S)-2-methylcyclohexyl]borane
PubChem CID135048421
Molecular FormulaC18H31BCl2
Molecular Weight329.16 g/mol
Exact Mass328.19
IUPAC Name[(Z)-1,4-dichlorobut-2-en-2-yl]-bis[(1S,2S)-2-methylcyclohexyl]borane
SMILESC[C@H]1CCCC[C@@H]1B(/C(=C/CCl)CCl)[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C18H31BCl2/c1-14-7-3-5-9-17(14)19(16(13-21)11-12-20)18-10-6-4-8-15(18)2/h11,14-15,17-18H,3-10,12-13H2,1-2H3/b16-11+/t14-,15-,17-,18-/m0/s1
InChIKeyPVYQAVOHZGPESB-NRBHOQJMSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.16
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-1-chlorohept-2-en-2-yl]-dicyclohexylborane
CID 135048835
dimethoxy-[(1R,2S)-2-methylcyclopentyl]borane
CID 11480571
diethoxy-[(1S,2S)-2-methylcyclohexyl]borane
CID 11106312
2-methyl-N-(3-methylbut-2-enyl)cycloheptan-1-amine
CID 104926955
1,2-dimethylcyclohexane;vanadium
CID 142004480
1,2-dimethylcyclononadecane
CID 123549851
1,2-dimethylcycloicosane
CID 123296856
2-methyl-6-(3-methylbut-2-enoxycarbonyl)cyclohexane-1-carboxylic acid
CID 141267405
1,2-dimethylcyclohexane;ethane;propane
CID 142115318
1-(chloromethyl)-2-methylcyclopentane
CID 13459403
1,2,3-trimethylcycloheptane
CID 54005509
cis-(1R,2S)-1,2-dimethylcyclohexane;methanamine
CID 142167756

Frequently Asked Questions

What is the IUPAC name of [(Z)-1,4-dichlorobut-2-en-2-yl]-bis[(1S,2S)-2-methylcyclohexyl]borane?
The IUPAC name of [(Z)-1,4-dichlorobut-2-en-2-yl]-bis[(1S,2S)-2-methylcyclohexyl]borane (CID 135048421) is [(Z)-1,4-dichlorobut-2-en-2-yl]-bis[(1S,2S)-2-methylcyclohexyl]borane.
What is the SMILES notation for [(Z)-1,4-dichlorobut-2-en-2-yl]-bis[(1S,2S)-2-methylcyclohexyl]borane?
The canonical SMILES for [(Z)-1,4-dichlorobut-2-en-2-yl]-bis[(1S,2S)-2-methylcyclohexyl]borane is C[C@H]1CCCC[C@@H]1B(/C(=C/CCl)CCl)[C@H]1CCCC[C@@H]1C.
What is the InChIKey of [(Z)-1,4-dichlorobut-2-en-2-yl]-bis[(1S,2S)-2-methylcyclohexyl]borane?
The InChIKey is PVYQAVOHZGPESB-NRBHOQJMSA-N. The full InChI is InChI=1S/C18H31BCl2/c1-14-7-3-5-9-17(14)19(16(13-21)11-12-20)18-10-6-4-8-15(18)2/h11,14-15,17-18H,3-10,12-13H2,1-2H3/b16-11+/t14-,15-,17-,18-/m0/s1.
What are the key properties of [(Z)-1,4-dichlorobut-2-en-2-yl]-bis[(1S,2S)-2-methylcyclohexyl]borane?
[(Z)-1,4-dichlorobut-2-en-2-yl]-bis[(1S,2S)-2-methylcyclohexyl]borane has a molecular weight of 329.16 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1,4-dichlorobut-2-en-2-yl]-bis[(1S,2S)-2-methylcyclohexyl]borane is sourced from PubChem (CID 135048421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).