bis(8-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)

C54H86BaO10 — CID 101300666

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

About bis(8-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)

bis(8-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+) (PubChem CID 101300666) has the molecular formula C54H86BaO10 and a molecular weight of 1032.60 g/mol. Its IUPAC name is bis(8-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+).

Molecular Properties

Compound Namebis(8-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)
PubChem CID101300666
Molecular FormulaC54H86BaO10
Molecular Weight1032.60 g/mol
Exact Mass1032.53
IUPAC Namebis(8-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)
SMILESCCCCCCCCCCC(CCCCC(CC(=O)[O-])OCc1ccccc1)OC(C)=O.CCCCCCCCCCC(CCCCC(CC(=O)[O-])OCc1ccccc1)OC(C)=O.[Ba+2]
InChIInChI=1S/2C27H44O5.Ba/c2*1-3-4-5-6-7-8-9-13-18-25(32-23(2)28)19-14-15-20-26(21-27(29)30)31-22-24-16-11-10-12-17-24;/h2*10-12,16-17,25-26H,3-9,13-15,18-22H2,1-2H3,(H,29,30);/q;;+2/p-2
InChIKeyILUPTJYLUVIEDP-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(4-acetyloxy-10-phenylmethoxyoctadecanoate);barium(2+)
CID 101300896
13-acetyloxy-3-phenylmethoxyoctadecanoic acid
CID 101300677
bis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)
CID 101301008
bis(6-acetyloxy-9-phenylmethoxyoctadecanoate);barium(2+)
CID 101300866
6-acetyloxy-3-phenylmethoxyoctadecanoic acid
CID 101300663
barium(2+);bis(7-hydroxy-3-phenylmethoxyoctadecanoate)
CID 101300052
bis(6-acetyloxy-4-phenylmethoxyoctadecanoate);barium(2+)
CID 101300696
bis(15-acetyloxy-4-phenylmethoxyoctadecanoate);barium(2+)
CID 101300714
bis(7-acetyloxy-2-phenylmethoxyoctadecanoate);barium(2+)
CID 101300630
bis(6-acetyloxy-8-phenylmethoxyoctadecanoate);barium(2+)
CID 101300832
bis(8-acetyloxy-15-phenylmethoxyoctadecanoate);barium(2+)
CID 101301074
bis(2-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)
CID 101300994

Frequently Asked Questions

What is the IUPAC name of bis(8-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)?
The IUPAC name of bis(8-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+) (CID 101300666) is bis(8-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+).
What is the SMILES notation for bis(8-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)?
The canonical SMILES for bis(8-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+) is CCCCCCCCCCC(CCCCC(CC(=O)[O-])OCc1ccccc1)OC(C)=O.CCCCCCCCCCC(CCCCC(CC(=O)[O-])OCc1ccccc1)OC(C)=O.[Ba+2].
What is the InChIKey of bis(8-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)?
The InChIKey is ILUPTJYLUVIEDP-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H44O5.Ba/c2*1-3-4-5-6-7-8-9-13-18-25(32-23(2)28)19-14-15-20-26(21-27(29)30)31-22-24-16-11-10-12-17-24;/h2*10-12,16-17,25-26H,3-9,13-15,18-22H2,1-2H3,(H,29,30);/q;;+2/p-2.
What are the key properties of bis(8-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)?
bis(8-acetyloxy-3-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(8-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+) is sourced from PubChem (CID 101300666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).