(4-ethyl-2,5-dimethylhexan-3-yl)-di(propan-2-yl)borane

C16H35B — CID 534928

IUPAC(4-ethyl-2,5-dimethylhexan-3-yl)-di(propan-2-yl)borane
SMILESCCC(C(C)C)C(B(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C16H35B/c1-10-15(11(2)3)16(12(4)5)17(13(6)7)14(8)9/h11-16H,10H2,1-9H3
InChIKeyADTFWMSGAIHAFN-UHFFFAOYSA-N
MW238.27 g/mol
LogP6.01
Rot. Bonds7

About (4-ethyl-2,5-dimethylhexan-3-yl)-di(propan-2-yl)borane

(4-ethyl-2,5-dimethylhexan-3-yl)-di(propan-2-yl)borane (PubChem CID 534928) has the molecular formula C16H35B and a molecular weight of 238.27 g/mol. Its IUPAC name is (4-ethyl-2,5-dimethylhexan-3-yl)-di(propan-2-yl)borane.

Molecular Properties

Compound Name(4-ethyl-2,5-dimethylhexan-3-yl)-di(propan-2-yl)borane
PubChem CID534928
Molecular FormulaC16H35B
Molecular Weight238.27 g/mol
Exact Mass238.28
IUPAC Name(4-ethyl-2,5-dimethylhexan-3-yl)-di(propan-2-yl)borane
SMILESCCC(C(C)C)C(B(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C16H35B/c1-10-15(11(2)3)16(12(4)5)17(13(6)7)14(8)9/h11-16H,10H2,1-9H3
InChIKeyADTFWMSGAIHAFN-UHFFFAOYSA-N
XLogP6.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.27
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2,5-dimethylhexan-3-yl)-di(propan-2-yl)borane?
The IUPAC name of (4-ethyl-2,5-dimethylhexan-3-yl)-di(propan-2-yl)borane (CID 534928) is (4-ethyl-2,5-dimethylhexan-3-yl)-di(propan-2-yl)borane.
What is the SMILES notation for (4-ethyl-2,5-dimethylhexan-3-yl)-di(propan-2-yl)borane?
The canonical SMILES for (4-ethyl-2,5-dimethylhexan-3-yl)-di(propan-2-yl)borane is CCC(C(C)C)C(B(C(C)C)C(C)C)C(C)C.
What is the InChIKey of (4-ethyl-2,5-dimethylhexan-3-yl)-di(propan-2-yl)borane?
The InChIKey is ADTFWMSGAIHAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35B/c1-10-15(11(2)3)16(12(4)5)17(13(6)7)14(8)9/h11-16H,10H2,1-9H3.
What are the key properties of (4-ethyl-2,5-dimethylhexan-3-yl)-di(propan-2-yl)borane?
(4-ethyl-2,5-dimethylhexan-3-yl)-di(propan-2-yl)borane has a molecular weight of 238.27 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2,5-dimethylhexan-3-yl)-di(propan-2-yl)borane is sourced from PubChem (CID 534928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).