CID 178056197

C16H33BO — CID 178056197

IUPAC—
SMILES[B]OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C16H33BO/c1-3-5-7-9-10-12-14-16(15-18-17)13-11-8-6-4-2/h16H,3-15H2,1-2H3
InChIKeyGECXDQMJYJGIBP-UHFFFAOYSA-N
MW252.25 g/mol
LogP5.42
Rot. Bonds14

About CID 178056197

CID 178056197 (PubChem CID 178056197) has the molecular formula C16H33BO and a molecular weight of 252.25 g/mol.

Molecular Properties

Compound NameCID 178056197
PubChem CID178056197
Molecular FormulaC16H33BO
Molecular Weight252.25 g/mol
Exact Mass252.26
IUPAC Name—
SMILES[B]OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C16H33BO/c1-3-5-7-9-10-12-14-16(15-18-17)13-11-8-6-4-2/h16H,3-15H2,1-2H3
InChIKeyGECXDQMJYJGIBP-UHFFFAOYSA-N
XLogP5.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.25
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

15-(2-tetradecyloctadecoxymethyl)hentriacontane
CID 19909391
19-(methoxymethyl)heptatriacontane
CID 59499210
17-pentylhexatriacontane
CID 91327833
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478
13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569

Frequently Asked Questions

What is the IUPAC name of CID 178056197?
The IUPAC name of CID 178056197 (CID 178056197) is not available.
What is the SMILES notation for CID 178056197?
The canonical SMILES for CID 178056197 is [B]OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of CID 178056197?
The InChIKey is GECXDQMJYJGIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33BO/c1-3-5-7-9-10-12-14-16(15-18-17)13-11-8-6-4-2/h16H,3-15H2,1-2H3.
What are the key properties of CID 178056197?
CID 178056197 has a molecular weight of 252.25 g/mol, XLogP of 5.42, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178056197 is sourced from PubChem (CID 178056197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).