CID 174827721

C22H45BO2 — CID 174827721

IUPAC—
SMILESCCC(=O)OC(C)C.[B]CCCCCCCCCCCCCCCC
InChIInChI=1S/C16H33B.C6H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-4-6(7)8-5(2)3/h2-16H2,1H3;5H,4H2,1-3H3
InChIKeyKBJXGUIALDKRIC-UHFFFAOYSA-N
MW352.41 g/mol
LogP7.40
Rot. Bonds16

About CID 174827721

CID 174827721 (PubChem CID 174827721) has the molecular formula C22H45BO2 and a molecular weight of 352.41 g/mol.

Molecular Properties

Compound NameCID 174827721
PubChem CID174827721
Molecular FormulaC22H45BO2
Molecular Weight352.41 g/mol
Exact Mass352.35
IUPAC Name—
SMILESCCC(=O)OC(C)C.[B]CCCCCCCCCCCCCCCC
InChIInChI=1S/C16H33B.C6H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-4-6(7)8-5(2)3/h2-16H2,1H3;5H,4H2,1-3H3
InChIKeyKBJXGUIALDKRIC-UHFFFAOYSA-N
XLogP7.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
LogP ≤ 57.40
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of CID 174827721?
The IUPAC name of CID 174827721 (CID 174827721) is not available.
What is the SMILES notation for CID 174827721?
The canonical SMILES for CID 174827721 is CCC(=O)OC(C)C.[B]CCCCCCCCCCCCCCCC.
What is the InChIKey of CID 174827721?
The InChIKey is KBJXGUIALDKRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33B.C6H12O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17;1-4-6(7)8-5(2)3/h2-16H2,1H3;5H,4H2,1-3H3.
What are the key properties of CID 174827721?
CID 174827721 has a molecular weight of 352.41 g/mol, XLogP of 7.40, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174827721 is sourced from PubChem (CID 174827721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).