1,2-bis(2,3-dimethylbutyl)-4-methyl-2,5-dihydroborole

C17H33B — CID 134890558

IUPAC1,2-bis(2,3-dimethylbutyl)-4-methyl-2,5-dihydroborole
SMILESCC1=CC(CC(C)C(C)C)B(CC(C)C(C)C)C1
InChIInChI=1S/C17H33B/c1-12(2)15(6)9-17-8-14(5)10-18(17)11-16(7)13(3)4/h8,12-13,15-17H,9-11H2,1-7H3
InChIKeyKVFBDNVVQFPWEU-UHFFFAOYSA-N
MW248.26 g/mol
LogP5.79
Rot. Bonds6

About 1,2-bis(2,3-dimethylbutyl)-4-methyl-2,5-dihydroborole

1,2-bis(2,3-dimethylbutyl)-4-methyl-2,5-dihydroborole (PubChem CID 134890558) has the molecular formula C17H33B and a molecular weight of 248.26 g/mol. Its IUPAC name is 1,2-bis(2,3-dimethylbutyl)-4-methyl-2,5-dihydroborole.

Molecular Properties

Compound Name1,2-bis(2,3-dimethylbutyl)-4-methyl-2,5-dihydroborole
PubChem CID134890558
Molecular FormulaC17H33B
Molecular Weight248.26 g/mol
Exact Mass248.27
IUPAC Name1,2-bis(2,3-dimethylbutyl)-4-methyl-2,5-dihydroborole
SMILESCC1=CC(CC(C)C(C)C)B(CC(C)C(C)C)C1
InChIInChI=1S/C17H33B/c1-12(2)15(6)9-17-8-14(5)10-18(17)11-16(7)13(3)4/h8,12-13,15-17H,9-11H2,1-7H3
InChIKeyKVFBDNVVQFPWEU-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.26
LogP ≤ 55.79
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
(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
1,2,3,5,5-Penta(propan-2-yl)cyclopenta-1,3-diene
CID 90990856
(6E,10E,14E,18E,22E,26E,30R)-2,6,10,14,18,22,26,30-octamethyldotriaconta-2,6,10,14,18,22,26-heptaene
CID 155804418

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2,3-dimethylbutyl)-4-methyl-2,5-dihydroborole?
The IUPAC name of 1,2-bis(2,3-dimethylbutyl)-4-methyl-2,5-dihydroborole (CID 134890558) is 1,2-bis(2,3-dimethylbutyl)-4-methyl-2,5-dihydroborole.
What is the SMILES notation for 1,2-bis(2,3-dimethylbutyl)-4-methyl-2,5-dihydroborole?
The canonical SMILES for 1,2-bis(2,3-dimethylbutyl)-4-methyl-2,5-dihydroborole is CC1=CC(CC(C)C(C)C)B(CC(C)C(C)C)C1.
What is the InChIKey of 1,2-bis(2,3-dimethylbutyl)-4-methyl-2,5-dihydroborole?
The InChIKey is KVFBDNVVQFPWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33B/c1-12(2)15(6)9-17-8-14(5)10-18(17)11-16(7)13(3)4/h8,12-13,15-17H,9-11H2,1-7H3.
What are the key properties of 1,2-bis(2,3-dimethylbutyl)-4-methyl-2,5-dihydroborole?
1,2-bis(2,3-dimethylbutyl)-4-methyl-2,5-dihydroborole has a molecular weight of 248.26 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2,3-dimethylbutyl)-4-methyl-2,5-dihydroborole is sourced from PubChem (CID 134890558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).