CID 158413423

C9H18B3O6 — CID 158413423

IUPAC—
SMILES[B]1OCCCCO1.[B]1OCCCO1.[B]1OCCO1
InChIInChI=1S/C4H8BO2.C3H6BO2.C2H4BO2/c1-2-4-7-5-6-3-1;1-2-5-4-6-3-1;1-2-5-3-4-1/h1-4H2;1-3H2;1-2H2
InChIKeyITGLHKBKPBPEAY-UHFFFAOYSA-N
MW254.67 g/mol
LogP-0.13
Rot. Bonds

About CID 158413423

CID 158413423 (PubChem CID 158413423) has the molecular formula C9H18B3O6 and a molecular weight of 254.67 g/mol.

Molecular Properties

Compound NameCID 158413423
PubChem CID158413423
Molecular FormulaC9H18B3O6
Molecular Weight254.67 g/mol
Exact Mass255.14
IUPAC Name—
SMILES[B]1OCCCCO1.[B]1OCCCO1.[B]1OCCO1
InChIInChI=1S/C4H8BO2.C3H6BO2.C2H4BO2/c1-2-4-7-5-6-3-1;1-2-5-4-6-3-1;1-2-5-3-4-1/h1-4H2;1-3H2;1-2H2
InChIKeyITGLHKBKPBPEAY-UHFFFAOYSA-N
XLogP-0.13
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 158413423?
The IUPAC name of CID 158413423 (CID 158413423) is not available.
What is the SMILES notation for CID 158413423?
The canonical SMILES for CID 158413423 is [B]1OCCCCO1.[B]1OCCCO1.[B]1OCCO1.
What is the InChIKey of CID 158413423?
The InChIKey is ITGLHKBKPBPEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BO2.C3H6BO2.C2H4BO2/c1-2-4-7-5-6-3-1;1-2-5-4-6-3-1;1-2-5-3-4-1/h1-4H2;1-3H2;1-2H2.
What are the key properties of CID 158413423?
CID 158413423 has a molecular weight of 254.67 g/mol, XLogP of -0.13, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158413423 is sourced from PubChem (CID 158413423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).