CID 21336188

C3H7BO2 — CID 21336188

IUPAC—
SMILES[B]OC(C)OC
InChIInChI=1S/C3H7BO2/c1-3(5-2)6-4/h3H,1-2H3
InChIKeyWZXNAGQGCQJUDM-UHFFFAOYSA-N
MW85.90 g/mol
LogP0.08
Rot. Bonds2

About CID 21336188

CID 21336188 (PubChem CID 21336188) has the molecular formula C3H7BO2 and a molecular weight of 85.90 g/mol.

Molecular Properties

Compound NameCID 21336188
PubChem CID21336188
Molecular FormulaC3H7BO2
Molecular Weight85.90 g/mol
Exact Mass86.05
IUPAC Name—
SMILES[B]OC(C)OC
InChIInChI=1S/C3H7BO2/c1-3(5-2)6-4/h3H,1-2H3
InChIKeyWZXNAGQGCQJUDM-UHFFFAOYSA-N
XLogP0.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.90
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

CID 160975249
CID 160975249
1,1-dimethoxyethane chloride
CID 22648542
1,1-dimethoxyethane;hafnium
CID 159457910
lithium;1,1-dimethoxyethane;hydride
CID 174450087
zinc;1,1-dimethoxyethane;dichloride
CID 173213885
1,1-dimethoxyethane;trichloroniobium
CID 19377144
tetrakis[(1S)-1-methoxyethyl] silicate
CID 124630582
1-(1-methoxyethoxy)ethoxyphosphane
CID 174691665
1,1-dimethoxyethane;formic acid
CID 174931321
1,1-dimethoxyethane;ethenone
CID 87235267
tetrakis(1-(1-methoxyethoxy)ethanolate);titanium(4+)
CID 175352265
sodium;bis(1-methoxyethoxy)alumanylium;hydride
CID 173394077

Frequently Asked Questions

What is the IUPAC name of CID 21336188?
The IUPAC name of CID 21336188 (CID 21336188) is not available.
What is the SMILES notation for CID 21336188?
The canonical SMILES for CID 21336188 is [B]OC(C)OC.
What is the InChIKey of CID 21336188?
The InChIKey is WZXNAGQGCQJUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7BO2/c1-3(5-2)6-4/h3H,1-2H3.
What are the key properties of CID 21336188?
CID 21336188 has a molecular weight of 85.90 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21336188 is sourced from PubChem (CID 21336188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).