CID 59798329

C12H23BO — CID 59798329

IUPAC—
SMILES[B]OCC1C(C)C(C)C(C)C1C(C)C
InChIInChI=1S/C12H23BO/c1-7(2)12-10(5)8(3)9(4)11(12)6-14-13/h7-12H,6H2,1-5H3
InChIKeyRPMOEXOWDNWZOQ-UHFFFAOYSA-N
MW194.13 g/mol
LogP2.90
Rot. Bonds3

About CID 59798329

CID 59798329 (PubChem CID 59798329) has the molecular formula C12H23BO and a molecular weight of 194.13 g/mol.

Molecular Properties

Compound NameCID 59798329
PubChem CID59798329
Molecular FormulaC12H23BO
Molecular Weight194.13 g/mol
Exact Mass194.18
IUPAC Name—
SMILES[B]OCC1C(C)C(C)C(C)C1C(C)C
InChIInChI=1S/C12H23BO/c1-7(2)12-10(5)8(3)9(4)11(12)6-14-13/h7-12H,6H2,1-5H3
InChIKeyRPMOEXOWDNWZOQ-UHFFFAOYSA-N
XLogP2.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.13
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 59798329?
The IUPAC name of CID 59798329 (CID 59798329) is not available.
What is the SMILES notation for CID 59798329?
The canonical SMILES for CID 59798329 is [B]OCC1C(C)C(C)C(C)C1C(C)C.
What is the InChIKey of CID 59798329?
The InChIKey is RPMOEXOWDNWZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BO/c1-7(2)12-10(5)8(3)9(4)11(12)6-14-13/h7-12H,6H2,1-5H3.
What are the key properties of CID 59798329?
CID 59798329 has a molecular weight of 194.13 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59798329 is sourced from PubChem (CID 59798329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).