4-methylheptylboronic acid

C8H19BO2 — CID 175182687

IUPAC4-methylheptylboronic acid
SMILESCCCC(C)CCCB(O)O
InChIInChI=1S/C8H19BO2/c1-3-5-8(2)6-4-7-9(10)11/h8,10-11H,3-7H2,1-2H3
InChIKeyIDIVOAGJHNBOCV-UHFFFAOYSA-N
MW158.05 g/mol
LogP1.68
Rot. Bonds6

About 4-methylheptylboronic acid

4-methylheptylboronic acid (PubChem CID 175182687) has the molecular formula C8H19BO2 and a molecular weight of 158.05 g/mol. Its IUPAC name is 4-methylheptylboronic acid.

Molecular Properties

Compound Name4-methylheptylboronic acid
PubChem CID175182687
Molecular FormulaC8H19BO2
Molecular Weight158.05 g/mol
Exact Mass158.15
IUPAC Name4-methylheptylboronic acid
SMILESCCCC(C)CCCB(O)O
InChIInChI=1S/C8H19BO2/c1-3-5-8(2)6-4-7-9(10)11/h8,10-11H,3-7H2,1-2H3
InChIKeyIDIVOAGJHNBOCV-UHFFFAOYSA-N
XLogP1.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.05
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-methyloctan-1-ol
CID 14902476
4-methylheptane
CID 91413347
4-methylheptane
CID 11512
6-methylnonan-2-ol
CID 19931334
4-methylheptane;pentane
CID 142501546
4-methylheptane;propane
CID 142171269
4-methyltritriacontane
CID 71346224
(4R)-4-methyldecane
CID 57191620
(4S)-4-methyltridecane
CID 24884428
4,9-dimethylpentadecane
CID 123851930
4-methyloctadecane
CID 517866
(4R)-4-methylpentadecane
CID 98062361

Frequently Asked Questions

What is the IUPAC name of 4-methylheptylboronic acid?
The IUPAC name of 4-methylheptylboronic acid (CID 175182687) is 4-methylheptylboronic acid.
What is the SMILES notation for 4-methylheptylboronic acid?
The canonical SMILES for 4-methylheptylboronic acid is CCCC(C)CCCB(O)O.
What is the InChIKey of 4-methylheptylboronic acid?
The InChIKey is IDIVOAGJHNBOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19BO2/c1-3-5-8(2)6-4-7-9(10)11/h8,10-11H,3-7H2,1-2H3.
What are the key properties of 4-methylheptylboronic acid?
4-methylheptylboronic acid has a molecular weight of 158.05 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptylboronic acid is sourced from PubChem (CID 175182687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).