CID 159316177

C12H21B3NO3 — CID 159316177

IUPAC—
SMILESCCCCN1CC(C(=O)O)C(CCC)C1=O.[B][B][B]
InChIInChI=1S/C12H21NO3.B3/c1-3-5-7-13-8-10(12(15)16)9(6-4-2)11(13)14;1-3-2/h9-10H,3-8H2,1-2H3,(H,15,16);
InChIKeyDFTPAVSDMQJDFN-UHFFFAOYSA-N
MW259.74 g/mol
LogP0.60
Rot. Bonds6

About CID 159316177

CID 159316177 (PubChem CID 159316177) has the molecular formula C12H21B3NO3 and a molecular weight of 259.74 g/mol.

Molecular Properties

Compound NameCID 159316177
PubChem CID159316177
Molecular FormulaC12H21B3NO3
Molecular Weight259.74 g/mol
Exact Mass260.18
IUPAC Name—
SMILESCCCCN1CC(C(=O)O)C(CCC)C1=O.[B][B][B]
InChIInChI=1S/C12H21NO3.B3/c1-3-5-7-13-8-10(12(15)16)9(6-4-2)11(13)14;1-3-2/h9-10H,3-8H2,1-2H3,(H,15,16);
InChIKeyDFTPAVSDMQJDFN-UHFFFAOYSA-N
XLogP0.60
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 50.60
H-Bond Donors ≤ 51
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 159316177?
The IUPAC name of CID 159316177 (CID 159316177) is not available.
What is the SMILES notation for CID 159316177?
The canonical SMILES for CID 159316177 is CCCCN1CC(C(=O)O)C(CCC)C1=O.[B][B][B].
What is the InChIKey of CID 159316177?
The InChIKey is DFTPAVSDMQJDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3.B3/c1-3-5-7-13-8-10(12(15)16)9(6-4-2)11(13)14;1-3-2/h9-10H,3-8H2,1-2H3,(H,15,16);.
What are the key properties of CID 159316177?
CID 159316177 has a molecular weight of 259.74 g/mol, XLogP of 0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159316177 is sourced from PubChem (CID 159316177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).