CID 139213530

C6H12B2O4 — CID 139213530

IUPAC—
SMILES[B]1OCCCO1.[B]1OCCCO1
InChIInChI=1S/2C3H6BO2/c2*1-2-5-4-6-3-1/h2*1-3H2
InChIKeyHRDHRYMQQMODJS-UHFFFAOYSA-N
MW169.78 g/mol
LogP-0.09
Rot. Bonds

About CID 139213530

CID 139213530 (PubChem CID 139213530) has the molecular formula C6H12B2O4 and a molecular weight of 169.78 g/mol.

Molecular Properties

Compound NameCID 139213530
PubChem CID139213530
Molecular FormulaC6H12B2O4
Molecular Weight169.78 g/mol
Exact Mass170.09
IUPAC Name—
SMILES[B]1OCCCO1.[B]1OCCCO1
InChIInChI=1S/2C3H6BO2/c2*1-2-5-4-6-3-1/h2*1-3H2
InChIKeyHRDHRYMQQMODJS-UHFFFAOYSA-N
XLogP-0.09
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.78
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 158413423
CID 172732529
CID 172732529
N-methylhydroxylamine;oxetane
CID 118197553
1,5,10,14-tetraoxacyclooctadecane
CID 57048709
azane;dioxolane
CID 173091565
1,3,4,2-dioxazaborolidine
CID 155490889
trioxane
CID 88655753
carbon dioxide;oxetane
CID 175222774
1,3,2-dioxaluminane
CID 142606496
methane;2-methylpropane;oxetane
CID 160642963
bis(trioxane);hydrobromide
CID 87292211
1,3,2-dioxathiepane
CID 89312218

Frequently Asked Questions

What is the IUPAC name of CID 139213530?
The IUPAC name of CID 139213530 (CID 139213530) is not available.
What is the SMILES notation for CID 139213530?
The canonical SMILES for CID 139213530 is [B]1OCCCO1.[B]1OCCCO1.
What is the InChIKey of CID 139213530?
The InChIKey is HRDHRYMQQMODJS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C3H6BO2/c2*1-2-5-4-6-3-1/h2*1-3H2.
What are the key properties of CID 139213530?
CID 139213530 has a molecular weight of 169.78 g/mol, XLogP of -0.09, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139213530 is sourced from PubChem (CID 139213530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).