barium(2+);2-decyl-2-phenylpropanedioic acid;hydride

C19H30BaO4 — CID 174968847

IUPACbarium(2+);2-decyl-2-phenylpropanedioic acid;hydride
SMILESCCCCCCCCCCC(C(=O)O)(C(=O)O)c1ccccc1.[Ba+2].[H-].[H-]
InChIInChI=1S/C19H28O4.Ba.2H/c1-2-3-4-5-6-7-8-12-15-19(17(20)21,18(22)23)16-13-10-9-11-14-16;;;/h9-11,13-14H,2-8,12,15H2,1H3,(H,20,21)(H,22,23);;;/q;+2;2*-1
InChIKeyRZQHQQHGSJFUNH-UHFFFAOYSA-N
MW459.77 g/mol
LogP4.47
Rot. Bonds12

About barium(2+);2-decyl-2-phenylpropanedioic acid;hydride

barium(2+);2-decyl-2-phenylpropanedioic acid;hydride (PubChem CID 174968847) has the molecular formula C19H30BaO4 and a molecular weight of 459.77 g/mol. Its IUPAC name is barium(2+);2-decyl-2-phenylpropanedioic acid;hydride.

Molecular Properties

Compound Namebarium(2+);2-decyl-2-phenylpropanedioic acid;hydride
PubChem CID174968847
Molecular FormulaC19H30BaO4
Molecular Weight459.77 g/mol
Exact Mass460.12
IUPAC Namebarium(2+);2-decyl-2-phenylpropanedioic acid;hydride
SMILESCCCCCCCCCCC(C(=O)O)(C(=O)O)c1ccccc1.[Ba+2].[H-].[H-]
InChIInChI=1S/C19H28O4.Ba.2H/c1-2-3-4-5-6-7-8-12-15-19(17(20)21,18(22)23)16-13-10-9-11-14-16;;;/h9-11,13-14H,2-8,12,15H2,1H3,(H,20,21)(H,22,23);;;/q;+2;2*-1
InChIKeyRZQHQQHGSJFUNH-UHFFFAOYSA-N
XLogP4.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.77
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze barium(2+);2-decyl-2-phenylpropanedioic acid;hydride 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

calcium;hydride;2-octyl-2-phenylpropanedioic acid
CID 174969095
calcium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174967829
magnesium;2-hexyl-2-phenylpropanedioic acid;hydride
CID 174968694
2-nonyl-2-phenylpropanedioic acid
CID 70554602
potassium;sodium;2-dodecyl-2-phenylpropanedioic acid;hydride
CID 174968534
lithium;sodium;2-decyl-2-phenylpropanedioate
CID 139412057
dilithium;2-pentyl-2-phenylpropanedioate
CID 139412066
2,3,3-trihydroxy-2-phenyloctadecanoic acid
CID 67655490
2-methyl-2-phenyldecanoic acid
CID 154177551
2-methyl-2-phenylnonadecanoic acid
CID 140988291
2-amino-2-phenylnonanoic acid;hydrochloride
CID 11208398
dilithium;2-butyl-2-phenylpropanedioate
CID 139411834

Frequently Asked Questions

What is the IUPAC name of barium(2+);2-decyl-2-phenylpropanedioic acid;hydride?
The IUPAC name of barium(2+);2-decyl-2-phenylpropanedioic acid;hydride (CID 174968847) is barium(2+);2-decyl-2-phenylpropanedioic acid;hydride.
What is the SMILES notation for barium(2+);2-decyl-2-phenylpropanedioic acid;hydride?
The canonical SMILES for barium(2+);2-decyl-2-phenylpropanedioic acid;hydride is CCCCCCCCCCC(C(=O)O)(C(=O)O)c1ccccc1.[Ba+2].[H-].[H-].
What is the InChIKey of barium(2+);2-decyl-2-phenylpropanedioic acid;hydride?
The InChIKey is RZQHQQHGSJFUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4.Ba.2H/c1-2-3-4-5-6-7-8-12-15-19(17(20)21,18(22)23)16-13-10-9-11-14-16;;;/h9-11,13-14H,2-8,12,15H2,1H3,(H,20,21)(H,22,23);;;/q;+2;2*-1.
What are the key properties of barium(2+);2-decyl-2-phenylpropanedioic acid;hydride?
barium(2+);2-decyl-2-phenylpropanedioic acid;hydride has a molecular weight of 459.77 g/mol, XLogP of 4.47, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);2-decyl-2-phenylpropanedioic acid;hydride is sourced from PubChem (CID 174968847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).