barium(2+);bis(7-hydroxy-2-phenylmethoxyoctadecanoate)

C50H82BaO8 — CID 101300018

IUPACbarium(2+);bis(7-hydroxy-2-phenylmethoxyoctadecanoate)
SMILESCCCCCCCCCCCC(O)CCCCC(OCc1ccccc1)C(=O)[O-].CCCCCCCCCCCC(O)CCCCC(OCc1ccccc1)C(=O)[O-].[Ba+2]
InChIInChI=1S/2C25H42O4.Ba/c2*1-2-3-4-5-6-7-8-9-13-18-23(26)19-14-15-20-24(25(27)28)29-21-22-16-11-10-12-17-22;/h2*10-12,16-17,23-24,26H,2-9,13-15,18-21H2,1H3,(H,27,28);/q;;+2/p-2
InChIKeyGXNSNOZLNKNBON-UHFFFAOYSA-L
MW948.53 g/mol
LogP9.95
Rot. Bonds38

About barium(2+);bis(7-hydroxy-2-phenylmethoxyoctadecanoate)

barium(2+);bis(7-hydroxy-2-phenylmethoxyoctadecanoate) (PubChem CID 101300018) has the molecular formula C50H82BaO8 and a molecular weight of 948.53 g/mol. Its IUPAC name is barium(2+);bis(7-hydroxy-2-phenylmethoxyoctadecanoate).

Molecular Properties

Compound Namebarium(2+);bis(7-hydroxy-2-phenylmethoxyoctadecanoate)
PubChem CID101300018
Molecular FormulaC50H82BaO8
Molecular Weight948.53 g/mol
Exact Mass948.51
IUPAC Namebarium(2+);bis(7-hydroxy-2-phenylmethoxyoctadecanoate)
SMILESCCCCCCCCCCCC(O)CCCCC(OCc1ccccc1)C(=O)[O-].CCCCCCCCCCCC(O)CCCCC(OCc1ccccc1)C(=O)[O-].[Ba+2]
InChIInChI=1S/2C25H42O4.Ba/c2*1-2-3-4-5-6-7-8-9-13-18-23(26)19-14-15-20-24(25(27)28)29-21-22-16-11-10-12-17-22;/h2*10-12,16-17,23-24,26H,2-9,13-15,18-21H2,1H3,(H,27,28);/q;;+2/p-2
InChIKeyGXNSNOZLNKNBON-UHFFFAOYSA-L
XLogP9.95
TPSA139.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.53
LogP ≤ 59.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze barium(2+);bis(7-hydroxy-2-phenylmethoxyoctadecanoate) 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

5-hydroxy-2-phenylmethoxyoctadecanoic acid
CID 101300015
bis(7-acetyloxy-2-phenylmethoxyoctadecanoate);barium(2+)
CID 101300630
(2R)-2-phenylmethoxyoctadecanoic acid
CID 102498485
barium(2+);bis(13-hydroxy-6-phenylmethoxyoctadecanoate)
CID 101300166
bis(2-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)
CID 101300994
barium(2+);bis(7-hydroxy-3-phenylmethoxyoctadecanoate)
CID 101300052
barium(2+);bis(4-hydroxy-12-phenylmethoxyoctadecanoate)
CID 101300352
barium(2+);bis(8-hydroxy-4-phenylmethoxyoctadecanoate)
CID 101300088
barium(2+);bis(10-hydroxy-6-phenylmethoxyoctadecanoate)
CID 101300160
barium(2+);bis(3-hydroxy-10-phenylmethoxyoctadecanoate)
CID 101300282
bis(4-acetyloxy-2-phenylmethoxyoctadecanoate);barium(2+)
CID 101300624
barium(2+);bis(11-hydroxy-8-phenylmethoxyoctadecanoate)
CID 101300230

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(7-hydroxy-2-phenylmethoxyoctadecanoate)?
The IUPAC name of barium(2+);bis(7-hydroxy-2-phenylmethoxyoctadecanoate) (CID 101300018) is barium(2+);bis(7-hydroxy-2-phenylmethoxyoctadecanoate).
What is the SMILES notation for barium(2+);bis(7-hydroxy-2-phenylmethoxyoctadecanoate)?
The canonical SMILES for barium(2+);bis(7-hydroxy-2-phenylmethoxyoctadecanoate) is CCCCCCCCCCCC(O)CCCCC(OCc1ccccc1)C(=O)[O-].CCCCCCCCCCCC(O)CCCCC(OCc1ccccc1)C(=O)[O-].[Ba+2].
What is the InChIKey of barium(2+);bis(7-hydroxy-2-phenylmethoxyoctadecanoate)?
The InChIKey is GXNSNOZLNKNBON-UHFFFAOYSA-L. The full InChI is InChI=1S/2C25H42O4.Ba/c2*1-2-3-4-5-6-7-8-9-13-18-23(26)19-14-15-20-24(25(27)28)29-21-22-16-11-10-12-17-22;/h2*10-12,16-17,23-24,26H,2-9,13-15,18-21H2,1H3,(H,27,28);/q;;+2/p-2.
What are the key properties of barium(2+);bis(7-hydroxy-2-phenylmethoxyoctadecanoate)?
barium(2+);bis(7-hydroxy-2-phenylmethoxyoctadecanoate) has a molecular weight of 948.53 g/mol, XLogP of 9.95, 38 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(7-hydroxy-2-phenylmethoxyoctadecanoate) is sourced from PubChem (CID 101300018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).