barium(2+);2-butoxyethyl phosphite

C6H13BaO4P — CID 88780891

IUPACbarium(2+);2-butoxyethyl phosphite
SMILESCCCCOCCOP([O-])[O-].[Ba+2]
InChIInChI=1S/C6H13O4P.Ba/c1-2-3-4-9-5-6-10-11(7)8;/h2-6H2,1H3;/q-2;+2
InChIKeyGUSUPFVXRQSZSX-UHFFFAOYSA-N
MW317.47 g/mol
LogP-0.61
Rot. Bonds7

About barium(2+);2-butoxyethyl phosphite

barium(2+);2-butoxyethyl phosphite (PubChem CID 88780891) has the molecular formula C6H13BaO4P and a molecular weight of 317.47 g/mol. Its IUPAC name is barium(2+);2-butoxyethyl phosphite.

Molecular Properties

Compound Namebarium(2+);2-butoxyethyl phosphite
PubChem CID88780891
Molecular FormulaC6H13BaO4P
Molecular Weight317.47 g/mol
Exact Mass317.96
IUPAC Namebarium(2+);2-butoxyethyl phosphite
SMILESCCCCOCCOP([O-])[O-].[Ba+2]
InChIInChI=1S/C6H13O4P.Ba/c1-2-3-4-9-5-6-10-11(7)8;/h2-6H2,1H3;/q-2;+2
InChIKeyGUSUPFVXRQSZSX-UHFFFAOYSA-N
XLogP-0.61
TPSA64.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze barium(2+);2-butoxyethyl phosphite with MolForge

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

Launch Full Analysis

Related Compounds

1,10-bis(2-butoxyethoxy)decane
CID 90257337
disodium;hexyl phosphite
CID 139691830
1-[2-(2-tetradecoxyethoxy)ethoxy]tetradecane
CID 10743953
1-butoxypentane;niobium
CID 175363169
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octadecane
CID 86345710
1-(2-octoxyethoxy)octane
CID 12711862
1-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]octane
CID 151767279
1-[2-(2-butoxyethylperoxy)ethoxy]butane
CID 19809275
1-butoxybutane;1-octadecoxyoctadecane
CID 174669460
1-[2-[2-[2-[2-(2-pentoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]heptane
CID 150797704
1-[2-(2-heptoxyethoxy)ethoxy]heptane
CID 14402381
1-butoxydotriacontane
CID 91693232

Frequently Asked Questions

What is the IUPAC name of barium(2+);2-butoxyethyl phosphite?
The IUPAC name of barium(2+);2-butoxyethyl phosphite (CID 88780891) is barium(2+);2-butoxyethyl phosphite.
What is the SMILES notation for barium(2+);2-butoxyethyl phosphite?
The canonical SMILES for barium(2+);2-butoxyethyl phosphite is CCCCOCCOP([O-])[O-].[Ba+2].
What is the InChIKey of barium(2+);2-butoxyethyl phosphite?
The InChIKey is GUSUPFVXRQSZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O4P.Ba/c1-2-3-4-9-5-6-10-11(7)8;/h2-6H2,1H3;/q-2;+2.
What are the key properties of barium(2+);2-butoxyethyl phosphite?
barium(2+);2-butoxyethyl phosphite has a molecular weight of 317.47 g/mol, XLogP of -0.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-butoxyethyl phosphite is sourced from PubChem (CID 88780891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).