CID 157048831

C17H34BNO — CID 157048831

IUPAC—
SMILESCC.[B]C1(C)CCCC2C(CCN(C)C2(C)COC)C1
InChIInChI=1S/C15H28BNO.C2H6/c1-14(16)8-5-6-13-12(10-14)7-9-17(3)15(13,2)11-18-4;1-2/h12-13H,5-11H2,1-4H3;1-2H3
InChIKeyKKVOYCRYPKFCSZ-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.91
Rot. Bonds2

About CID 157048831

CID 157048831 (PubChem CID 157048831) has the molecular formula C17H34BNO and a molecular weight of 279.28 g/mol.

Molecular Properties

Compound NameCID 157048831
PubChem CID157048831
Molecular FormulaC17H34BNO
Molecular Weight279.28 g/mol
Exact Mass279.27
IUPAC Name—
SMILESCC.[B]C1(C)CCCC2C(CCN(C)C2(C)COC)C1
InChIInChI=1S/C15H28BNO.C2H6/c1-14(16)8-5-6-13-12(10-14)7-9-17(3)15(13,2)11-18-4;1-2/h12-13H,5-11H2,1-4H3;1-2H3
InChIKeyKKVOYCRYPKFCSZ-UHFFFAOYSA-N
XLogP3.91
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157048831?
The IUPAC name of CID 157048831 (CID 157048831) is not available.
What is the SMILES notation for CID 157048831?
The canonical SMILES for CID 157048831 is CC.[B]C1(C)CCCC2C(CCN(C)C2(C)COC)C1.
What is the InChIKey of CID 157048831?
The InChIKey is KKVOYCRYPKFCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BNO.C2H6/c1-14(16)8-5-6-13-12(10-14)7-9-17(3)15(13,2)11-18-4;1-2/h12-13H,5-11H2,1-4H3;1-2H3.
What are the key properties of CID 157048831?
CID 157048831 has a molecular weight of 279.28 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157048831 is sourced from PubChem (CID 157048831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).