CID 161002599

C16H32B4O8 — CID 161002599

IUPAC—
SMILESCC1(C)CO[B]OC1.CC1(C)O[B]OC1(C)C.[B]1OCCCO1.[B]1OCCO1
InChIInChI=1S/C6H12BO2.C5H10BO2.C3H6BO2.C2H4BO2/c1-5(2)6(3,4)9-7-8-5;1-5(2)3-7-6-8-4-5;1-2-5-4-6-3-1;1-2-5-3-4-1/h1-4H3;3-4H2,1-2H3;1-3H2;1-2H2
InChIKeyJJMXXWAHPBEOQD-UHFFFAOYSA-N
MW395.67 g/mol
LogP1.24
Rot. Bonds

About CID 161002599

CID 161002599 (PubChem CID 161002599) has the molecular formula C16H32B4O8 and a molecular weight of 395.67 g/mol.

Molecular Properties

Compound NameCID 161002599
PubChem CID161002599
Molecular FormulaC16H32B4O8
Molecular Weight395.67 g/mol
Exact Mass396.25
IUPAC Name—
SMILESCC1(C)CO[B]OC1.CC1(C)O[B]OC1(C)C.[B]1OCCCO1.[B]1OCCO1
InChIInChI=1S/C6H12BO2.C5H10BO2.C3H6BO2.C2H4BO2/c1-5(2)6(3,4)9-7-8-5;1-5(2)3-7-6-8-4-5;1-2-5-4-6-3-1;1-2-5-3-4-1/h1-4H3;3-4H2,1-2H3;1-3H2;1-2H2
InChIKeyJJMXXWAHPBEOQD-UHFFFAOYSA-N
XLogP1.24
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.67
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 161002599 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 161002599?
The IUPAC name of CID 161002599 (CID 161002599) is not available.
What is the SMILES notation for CID 161002599?
The canonical SMILES for CID 161002599 is CC1(C)CO[B]OC1.CC1(C)O[B]OC1(C)C.[B]1OCCCO1.[B]1OCCO1.
What is the InChIKey of CID 161002599?
The InChIKey is JJMXXWAHPBEOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BO2.C5H10BO2.C3H6BO2.C2H4BO2/c1-5(2)6(3,4)9-7-8-5;1-5(2)3-7-6-8-4-5;1-2-5-4-6-3-1;1-2-5-3-4-1/h1-4H3;3-4H2,1-2H3;1-3H2;1-2H2.
What are the key properties of CID 161002599?
CID 161002599 has a molecular weight of 395.67 g/mol, XLogP of 1.24, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161002599 is sourced from PubChem (CID 161002599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).