bis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)

C54H86BaO10 — CID 101301008

IUPACbis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)
SMILESCCCCCC(CCCC(CCCCCCCC(=O)[O-])OC(C)=O)OCc1ccccc1.CCCCCC(CCCC(CCCCCCCC(=O)[O-])OC(C)=O)OCc1ccccc1.[Ba+2]
InChIInChI=1S/2C27H44O5.Ba/c2*1-3-4-9-17-25(31-22-24-15-10-8-11-16-24)19-14-20-26(32-23(2)28)18-12-6-5-7-13-21-27(29)30;/h2*8,10-11,15-16,25-26H,3-7,9,12-14,17-22H2,1-2H3,(H,29,30);/q;;+2/p-2
InChIKeyWHEXBPOWMKWDRA-UHFFFAOYSA-L
MW1032.60 g/mol
LogP11.09
Rot. Bonds40

About bis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)

bis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+) (PubChem CID 101301008) has the molecular formula C54H86BaO10 and a molecular weight of 1032.60 g/mol. Its IUPAC name is bis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+).

Molecular Properties

Compound Namebis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)
PubChem CID101301008
Molecular FormulaC54H86BaO10
Molecular Weight1032.60 g/mol
Exact Mass1032.53
IUPAC Namebis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)
SMILESCCCCCC(CCCC(CCCCCCCC(=O)[O-])OC(C)=O)OCc1ccccc1.CCCCCC(CCCC(CCCCCCCC(=O)[O-])OC(C)=O)OCc1ccccc1.[Ba+2]
InChIInChI=1S/2C27H44O5.Ba/c2*1-3-4-9-17-25(31-22-24-15-10-8-11-16-24)19-14-20-26(32-23(2)28)18-12-6-5-7-13-21-27(29)30;/h2*8,10-11,15-16,25-26H,3-7,9,12-14,17-22H2,1-2H3,(H,29,30);/q;;+2/p-2
InChIKeyWHEXBPOWMKWDRA-UHFFFAOYSA-L
XLogP11.09
TPSA151.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds40
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(6-acetyloxy-9-phenylmethoxyoctadecanoate);barium(2+)
CID 101300866
bis(4-acetyloxy-10-phenylmethoxyoctadecanoate);barium(2+)
CID 101300896
bis(8-acetyloxy-15-phenylmethoxyoctadecanoate);barium(2+)
CID 101301074
bis(6-acetyloxy-8-phenylmethoxyoctadecanoate);barium(2+)
CID 101300832
bis(15-acetyloxy-4-phenylmethoxyoctadecanoate);barium(2+)
CID 101300714
bis(13-acetyloxy-16-phenylmethoxyoctadecanoate);barium(2+)
CID 101301118
bis(6-acetyloxy-4-phenylmethoxyoctadecanoate);barium(2+)
CID 101300696
bis(8-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)
CID 101300666
barium(2+);bis(10-hydroxy-6-phenylmethoxyoctadecanoate)
CID 101300160
11-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300775
barium(2+);bis(13-hydroxy-6-phenylmethoxyoctadecanoate)
CID 101300166
12-acetyloxy-5-phenylmethoxyoctadecanoic acid
CID 101300743

Frequently Asked Questions

What is the IUPAC name of bis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)?
The IUPAC name of bis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+) (CID 101301008) is bis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+).
What is the SMILES notation for bis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)?
The canonical SMILES for bis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+) is CCCCCC(CCCC(CCCCCCCC(=O)[O-])OC(C)=O)OCc1ccccc1.CCCCCC(CCCC(CCCCCCCC(=O)[O-])OC(C)=O)OCc1ccccc1.[Ba+2].
What is the InChIKey of bis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)?
The InChIKey is WHEXBPOWMKWDRA-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H44O5.Ba/c2*1-3-4-9-17-25(31-22-24-15-10-8-11-16-24)19-14-20-26(32-23(2)28)18-12-6-5-7-13-21-27(29)30;/h2*8,10-11,15-16,25-26H,3-7,9,12-14,17-22H2,1-2H3,(H,29,30);/q;;+2/p-2.
What are the key properties of bis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)?
bis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+) has a molecular weight of 1032.60 g/mol, XLogP of 11.09, 40 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+) is sourced from PubChem (CID 101301008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).