(3-hexyl-3-methylnonyl)boronic acid

C16H35BO2 — CID 174090201

IUPAC(3-hexyl-3-methylnonyl)boronic acid
SMILESCCCCCCC(C)(CCCCCC)CCB(O)O
InChIInChI=1S/C16H35BO2/c1-4-6-8-10-12-16(3,14-15-17(18)19)13-11-9-7-5-2/h18-19H,4-15H2,1-3H3
InChIKeyPORWMRLSCWVIPN-UHFFFAOYSA-N
MW270.27 g/mol
LogP4.80
Rot. Bonds13

About (3-hexyl-3-methylnonyl)boronic acid

(3-hexyl-3-methylnonyl)boronic acid (PubChem CID 174090201) has the molecular formula C16H35BO2 and a molecular weight of 270.27 g/mol. Its IUPAC name is (3-hexyl-3-methylnonyl)boronic acid.

Molecular Properties

Compound Name(3-hexyl-3-methylnonyl)boronic acid
PubChem CID174090201
Molecular FormulaC16H35BO2
Molecular Weight270.27 g/mol
Exact Mass270.27
IUPAC Name(3-hexyl-3-methylnonyl)boronic acid
SMILESCCCCCCC(C)(CCCCCC)CCB(O)O
InChIInChI=1S/C16H35BO2/c1-4-6-8-10-12-16(3,14-15-17(18)19)13-11-9-7-5-2/h18-19H,4-15H2,1-3H3
InChIKeyPORWMRLSCWVIPN-UHFFFAOYSA-N
XLogP4.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

11-methyl-11-nonylhenicosane
CID 19690388
13-methyl-13-octylhentriacontane
CID 173152457
6-methyl-6-pentylundecane-1,11-diol
CID 87660447
4-methyl-4-octyldodecan-1-ol
CID 87375187
5-butyl-5-methylpentadecane
CID 174700907
3-ethyl-3-methyltetradecane
CID 54159558
3-ethyl-3-methyldecane
CID 545661
3-ethyl-3-methyldodecane
CID 56619966
5-ethyl-5-methylundecane
CID 57491570
5-ethyl-5-methylhenicosane
CID 86034991
5-ethyl-5-methylhentetracontane
CID 123896152
octadecylboronic acid
CID 521161

Frequently Asked Questions

What is the IUPAC name of (3-hexyl-3-methylnonyl)boronic acid?
The IUPAC name of (3-hexyl-3-methylnonyl)boronic acid (CID 174090201) is (3-hexyl-3-methylnonyl)boronic acid.
What is the SMILES notation for (3-hexyl-3-methylnonyl)boronic acid?
The canonical SMILES for (3-hexyl-3-methylnonyl)boronic acid is CCCCCCC(C)(CCCCCC)CCB(O)O.
What is the InChIKey of (3-hexyl-3-methylnonyl)boronic acid?
The InChIKey is PORWMRLSCWVIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35BO2/c1-4-6-8-10-12-16(3,14-15-17(18)19)13-11-9-7-5-2/h18-19H,4-15H2,1-3H3.
What are the key properties of (3-hexyl-3-methylnonyl)boronic acid?
(3-hexyl-3-methylnonyl)boronic acid has a molecular weight of 270.27 g/mol, XLogP of 4.80, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hexyl-3-methylnonyl)boronic acid is sourced from PubChem (CID 174090201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).