bis(18-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)

C54H86BaO10 — CID 101300686

IUPACbis(18-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)
SMILESCC(=O)OCCCCCCCCCCCCCCCC(CC(=O)[O-])OCc1ccccc1.CC(=O)OCCCCCCCCCCCCCCCC(CC(=O)[O-])OCc1ccccc1.[Ba+2]
InChIInChI=1S/2C27H44O5.Ba/c2*1-24(28)31-21-17-12-10-8-6-4-2-3-5-7-9-11-16-20-26(22-27(29)30)32-23-25-18-14-13-15-19-25;/h2*13-15,18-19,26H,2-12,16-17,20-23H2,1H3,(H,29,30);/q;;+2/p-2
InChIKeyFFSKPDKBJXEQCB-UHFFFAOYSA-L
MW1032.60 g/mol
LogP11.09
Rot. Bonds42

About bis(18-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)

bis(18-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+) (PubChem CID 101300686) has the molecular formula C54H86BaO10 and a molecular weight of 1032.60 g/mol. Its IUPAC name is bis(18-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+).

Molecular Properties

Compound Namebis(18-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)
PubChem CID101300686
Molecular FormulaC54H86BaO10
Molecular Weight1032.60 g/mol
Exact Mass1032.53
IUPAC Namebis(18-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)
SMILESCC(=O)OCCCCCCCCCCCCCCCC(CC(=O)[O-])OCc1ccccc1.CC(=O)OCCCCCCCCCCCCCCCC(CC(=O)[O-])OCc1ccccc1.[Ba+2]
InChIInChI=1S/2C27H44O5.Ba/c2*1-24(28)31-21-17-12-10-8-6-4-2-3-5-7-9-11-16-20-26(22-27(29)30)32-23-25-18-14-13-15-19-25;/h2*13-15,18-19,26H,2-12,16-17,20-23H2,1H3,(H,29,30);/q;;+2/p-2
InChIKeyFFSKPDKBJXEQCB-UHFFFAOYSA-L
XLogP11.09
TPSA151.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds42
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.60
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

bis(18-acetyloxy-15-phenylmethoxyoctadecanoate);barium(2+)
CID 101301094
bis(8-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)
CID 101300666
18-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300789
18-acetyloxy-5-phenylmethoxyoctadecanoic acid
CID 101300755
barium(2+);bis(7-hydroxy-3-phenylmethoxyoctadecanoate)
CID 101300052
barium(2+);bis(3-hydroxy-16-phenylmethoxyoctadecanoate)
CID 101300486
barium(2+);bis(3-hydroxy-10-phenylmethoxyoctadecanoate)
CID 101300282
bis(4-acetyloxy-10-phenylmethoxyoctadecanoate);barium(2+)
CID 101300896
bis(15-acetyloxy-4-phenylmethoxyoctadecanoate);barium(2+)
CID 101300714
bis(8-acetyloxy-15-phenylmethoxyoctadecanoate);barium(2+)
CID 101301074
bis(13-acetyloxy-16-phenylmethoxyoctadecanoate);barium(2+)
CID 101301118
bis(2-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)
CID 101300994

Frequently Asked Questions

What is the IUPAC name of bis(18-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)?
The IUPAC name of bis(18-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+) (CID 101300686) is bis(18-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+).
What is the SMILES notation for bis(18-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)?
The canonical SMILES for bis(18-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+) is CC(=O)OCCCCCCCCCCCCCCCC(CC(=O)[O-])OCc1ccccc1.CC(=O)OCCCCCCCCCCCCCCCC(CC(=O)[O-])OCc1ccccc1.[Ba+2].
What is the InChIKey of bis(18-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)?
The InChIKey is FFSKPDKBJXEQCB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H44O5.Ba/c2*1-24(28)31-21-17-12-10-8-6-4-2-3-5-7-9-11-16-20-26(22-27(29)30)32-23-25-18-14-13-15-19-25;/h2*13-15,18-19,26H,2-12,16-17,20-23H2,1H3,(H,29,30);/q;;+2/p-2.
What are the key properties of bis(18-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)?
bis(18-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+) has a molecular weight of 1032.60 g/mol, XLogP of 11.09, 42 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(18-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+) is sourced from PubChem (CID 101300686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).