CID 171656495

C14H29BNO — CID 171656495

IUPAC—
SMILESC/N=C(\C)C([B]OC(C)(C)C(C)(C)C)=C(C)C.[H][H]
InChIInChI=1S/C14H27BNO.H2/c1-10(2)12(11(3)16-9)15-17-14(7,8)13(4,5)6;/h1-9H3;1H/b16-11+;
InChIKeyPSXLYXGAVNAORH-YFMOEUEHSA-N
MW238.20 g/mol
LogP4.08
Rot. Bonds4

About CID 171656495

CID 171656495 (PubChem CID 171656495) has the molecular formula C14H29BNO and a molecular weight of 238.20 g/mol.

Molecular Properties

Compound NameCID 171656495
PubChem CID171656495
Molecular FormulaC14H29BNO
Molecular Weight238.20 g/mol
Exact Mass238.23
IUPAC Name—
SMILESC/N=C(\C)C([B]OC(C)(C)C(C)(C)C)=C(C)C.[H][H]
InChIInChI=1S/C14H27BNO.H2/c1-10(2)12(11(3)16-9)15-17-14(7,8)13(4,5)6;/h1-9H3;1H/b16-11+;
InChIKeyPSXLYXGAVNAORH-YFMOEUEHSA-N
XLogP4.08
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171656495?
The IUPAC name of CID 171656495 (CID 171656495) is not available.
What is the SMILES notation for CID 171656495?
The canonical SMILES for CID 171656495 is C/N=C(\C)C([B]OC(C)(C)C(C)(C)C)=C(C)C.[H][H].
What is the InChIKey of CID 171656495?
The InChIKey is PSXLYXGAVNAORH-YFMOEUEHSA-N. The full InChI is InChI=1S/C14H27BNO.H2/c1-10(2)12(11(3)16-9)15-17-14(7,8)13(4,5)6;/h1-9H3;1H/b16-11+;.
What are the key properties of CID 171656495?
CID 171656495 has a molecular weight of 238.20 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171656495 is sourced from PubChem (CID 171656495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).