CID 88890727

C15H27BNO — CID 88890727

IUPAC—
SMILESC=C/C(CO)=C(CCN)/C(=C/CC)CC(C)[B]C
InChIInChI=1S/C15H27BNO/c1-5-7-14(10-12(3)16-4)15(8-9-17)13(6-2)11-18/h6-7,12,18H,2,5,8-11,17H2,1,3-4H3/b14-7+,15-13-
InChIKeyRNCDEFYRLGXVQS-KBZMRXAVSA-N
MW248.20 g/mol
LogP3.10
Rot. Bonds9

About CID 88890727

CID 88890727 (PubChem CID 88890727) has the molecular formula C15H27BNO and a molecular weight of 248.20 g/mol.

Molecular Properties

Compound NameCID 88890727
PubChem CID88890727
Molecular FormulaC15H27BNO
Molecular Weight248.20 g/mol
Exact Mass248.22
IUPAC Name—
SMILESC=C/C(CO)=C(CCN)/C(=C/CC)CC(C)[B]C
InChIInChI=1S/C15H27BNO/c1-5-7-14(10-12(3)16-4)15(8-9-17)13(6-2)11-18/h6-7,12,18H,2,5,8-11,17H2,1,3-4H3/b14-7+,15-13-
InChIKeyRNCDEFYRLGXVQS-KBZMRXAVSA-N
XLogP3.10
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 53.10
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 88890727?
The IUPAC name of CID 88890727 (CID 88890727) is not available.
What is the SMILES notation for CID 88890727?
The canonical SMILES for CID 88890727 is C=C/C(CO)=C(CCN)/C(=C/CC)CC(C)[B]C.
What is the InChIKey of CID 88890727?
The InChIKey is RNCDEFYRLGXVQS-KBZMRXAVSA-N. The full InChI is InChI=1S/C15H27BNO/c1-5-7-14(10-12(3)16-4)15(8-9-17)13(6-2)11-18/h6-7,12,18H,2,5,8-11,17H2,1,3-4H3/b14-7+,15-13-.
What are the key properties of CID 88890727?
CID 88890727 has a molecular weight of 248.20 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88890727 is sourced from PubChem (CID 88890727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).