bis(3-methylbutan-2-yl)-(7-methyl-3-methylideneoct-6-enyl)borane

C20H39B — CID 86231855

IUPACbis(3-methylbutan-2-yl)-(7-methyl-3-methylideneoct-6-enyl)borane
SMILESC=C(CCC=C(C)C)CCB(C(C)C(C)C)C(C)C(C)C
InChIInChI=1S/C20H39B/c1-15(2)11-10-12-18(7)13-14-21(19(8)16(3)4)20(9)17(5)6/h11,16-17,19-20H,7,10,12-14H2,1-6,8-9H3
InChIKeyVWGNCQKXKWXSNR-UHFFFAOYSA-N
MW290.34 g/mol
LogP7.27
Rot. Bonds10

About bis(3-methylbutan-2-yl)-(7-methyl-3-methylideneoct-6-enyl)borane

bis(3-methylbutan-2-yl)-(7-methyl-3-methylideneoct-6-enyl)borane (PubChem CID 86231855) has the molecular formula C20H39B and a molecular weight of 290.34 g/mol. Its IUPAC name is bis(3-methylbutan-2-yl)-(7-methyl-3-methylideneoct-6-enyl)borane.

Molecular Properties

Compound Namebis(3-methylbutan-2-yl)-(7-methyl-3-methylideneoct-6-enyl)borane
PubChem CID86231855
Molecular FormulaC20H39B
Molecular Weight290.34 g/mol
Exact Mass290.31
IUPAC Namebis(3-methylbutan-2-yl)-(7-methyl-3-methylideneoct-6-enyl)borane
SMILESC=C(CCC=C(C)C)CCB(C(C)C(C)C)C(C)C(C)C
InChIInChI=1S/C20H39B/c1-15(2)11-10-12-18(7)13-14-21(19(8)16(3)4)20(9)17(5)6/h11,16-17,19-20H,7,10,12-14H2,1-6,8-9H3
InChIKeyVWGNCQKXKWXSNR-UHFFFAOYSA-N
XLogP7.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.34
LogP ≤ 57.27
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

(-)-Cembrene A
CID 5281384
3-Methyl-1,2-didehydro-2,3-dihydrosqualene
CID 70679146
Cembrene A (711293 K111)
CID 5384141
1,5,9-Cyclotetradecatriene, 13-isopropenyl-2,6,10-trimethyl-, (-)-
CID 11208039
Tetrahydrosqualene
CID 42608282
(6Z,10E,14Z,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene
CID 90658917
1,5,9-Cyclotetradecatriene, 1,5,9-trimethyl-12-(1-methylethenyl)-
CID 328947
(2E)-alpha-Cericerene
CID 169492836
(1E,5E,9E,12R)-1,5,9-Trimethyl-12-(1-methylethenyl)-1,5,9-cyclotetradecatriene
CID 129730690
(1E,5E,12R)-1,5,9-trimethyl-12-prop-1-en-2-ylcyclotetradeca-1,5,9-triene
CID 6096876
(3S,6E,10E,14E,18E)-2,3,6,10,15,19,23-heptamethyltetracosa-1,6,10,14,18,22-hexaene
CID 163194775
Dimethylsqualene
CID 129848299

Frequently Asked Questions

What is the IUPAC name of bis(3-methylbutan-2-yl)-(7-methyl-3-methylideneoct-6-enyl)borane?
The IUPAC name of bis(3-methylbutan-2-yl)-(7-methyl-3-methylideneoct-6-enyl)borane (CID 86231855) is bis(3-methylbutan-2-yl)-(7-methyl-3-methylideneoct-6-enyl)borane.
What is the SMILES notation for bis(3-methylbutan-2-yl)-(7-methyl-3-methylideneoct-6-enyl)borane?
The canonical SMILES for bis(3-methylbutan-2-yl)-(7-methyl-3-methylideneoct-6-enyl)borane is C=C(CCC=C(C)C)CCB(C(C)C(C)C)C(C)C(C)C.
What is the InChIKey of bis(3-methylbutan-2-yl)-(7-methyl-3-methylideneoct-6-enyl)borane?
The InChIKey is VWGNCQKXKWXSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39B/c1-15(2)11-10-12-18(7)13-14-21(19(8)16(3)4)20(9)17(5)6/h11,16-17,19-20H,7,10,12-14H2,1-6,8-9H3.
What are the key properties of bis(3-methylbutan-2-yl)-(7-methyl-3-methylideneoct-6-enyl)borane?
bis(3-methylbutan-2-yl)-(7-methyl-3-methylideneoct-6-enyl)borane has a molecular weight of 290.34 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylbutan-2-yl)-(7-methyl-3-methylideneoct-6-enyl)borane is sourced from PubChem (CID 86231855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).