CID 20595695

C17H26BNO3 — CID 20595695

IUPAC—
SMILES[B]C(=O)N1C(CC)C(CC2CC=CCC2C(C)=O)OC1(C)C
InChIInChI=1S/C17H26BNO3/c1-5-14-15(22-17(3,4)19(14)16(18)21)10-12-8-6-7-9-13(12)11(2)20/h6-7,12-15H,5,8-10H2,1-4H3
InChIKeyVUZBRUXILFSJPN-UHFFFAOYSA-N
MW303.21 g/mol
LogP3.05
Rot. Bonds4

About CID 20595695

CID 20595695 (PubChem CID 20595695) has the molecular formula C17H26BNO3 and a molecular weight of 303.21 g/mol.

Molecular Properties

Compound NameCID 20595695
PubChem CID20595695
Molecular FormulaC17H26BNO3
Molecular Weight303.21 g/mol
Exact Mass303.20
IUPAC Name—
SMILES[B]C(=O)N1C(CC)C(CC2CC=CCC2C(C)=O)OC1(C)C
InChIInChI=1S/C17H26BNO3/c1-5-14-15(22-17(3,4)19(14)16(18)21)10-12-8-6-7-9-13(12)11(2)20/h6-7,12-15H,5,8-10H2,1-4H3
InChIKeyVUZBRUXILFSJPN-UHFFFAOYSA-N
XLogP3.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 20595695?
The IUPAC name of CID 20595695 (CID 20595695) is not available.
What is the SMILES notation for CID 20595695?
The canonical SMILES for CID 20595695 is [B]C(=O)N1C(CC)C(CC2CC=CCC2C(C)=O)OC1(C)C.
What is the InChIKey of CID 20595695?
The InChIKey is VUZBRUXILFSJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO3/c1-5-14-15(22-17(3,4)19(14)16(18)21)10-12-8-6-7-9-13(12)11(2)20/h6-7,12-15H,5,8-10H2,1-4H3.
What are the key properties of CID 20595695?
CID 20595695 has a molecular weight of 303.21 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20595695 is sourced from PubChem (CID 20595695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).