CID 176580826

C15H30BNO — CID 176580826

IUPAC—
SMILESCC.CC.[B]C(/C=C\C)=C/C(=C)C(CN)CCO
InChIInChI=1S/C11H18BNO.2C2H6/c1-3-4-11(12)7-9(2)10(8-13)5-6-14;2*1-2/h3-4,7,10,14H,2,5-6,8,13H2,1H3;2*1-2H3/b4-3-,11-7+;;
InChIKeyWLDDFUWBMUMQTM-YMBSYJFZSA-N
MW251.22 g/mol
LogP3.18
Rot. Bonds6

About CID 176580826

CID 176580826 (PubChem CID 176580826) has the molecular formula C15H30BNO and a molecular weight of 251.22 g/mol.

Molecular Properties

Compound NameCID 176580826
PubChem CID176580826
Molecular FormulaC15H30BNO
Molecular Weight251.22 g/mol
Exact Mass251.24
IUPAC Name—
SMILESCC.CC.[B]C(/C=C\C)=C/C(=C)C(CN)CCO
InChIInChI=1S/C11H18BNO.2C2H6/c1-3-4-11(12)7-9(2)10(8-13)5-6-14;2*1-2/h3-4,7,10,14H,2,5-6,8,13H2,1H3;2*1-2H3/b4-3-,11-7+;;
InChIKeyWLDDFUWBMUMQTM-YMBSYJFZSA-N
XLogP3.18
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 176580826?
The IUPAC name of CID 176580826 (CID 176580826) is not available.
What is the SMILES notation for CID 176580826?
The canonical SMILES for CID 176580826 is CC.CC.[B]C(/C=C\C)=C/C(=C)C(CN)CCO.
What is the InChIKey of CID 176580826?
The InChIKey is WLDDFUWBMUMQTM-YMBSYJFZSA-N. The full InChI is InChI=1S/C11H18BNO.2C2H6/c1-3-4-11(12)7-9(2)10(8-13)5-6-14;2*1-2/h3-4,7,10,14H,2,5-6,8,13H2,1H3;2*1-2H3/b4-3-,11-7+;;.
What are the key properties of CID 176580826?
CID 176580826 has a molecular weight of 251.22 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176580826 is sourced from PubChem (CID 176580826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).