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

C54H86BaO10 — CID 101300994

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

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

bis(2-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+) (PubChem CID 101300994) has the molecular formula C54H86BaO10 and a molecular weight of 1032.60 g/mol. Its IUPAC name is bis(2-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+).

Molecular Properties

Compound Namebis(2-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)
PubChem CID101300994
Molecular FormulaC54H86BaO10
Molecular Weight1032.60 g/mol
Exact Mass1032.53
IUPAC Namebis(2-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)
SMILESCCCCCC(CCCCCCCCCCC(OC(C)=O)C(=O)[O-])OCc1ccccc1.CCCCCC(CCCCCCCCCCC(OC(C)=O)C(=O)[O-])OCc1ccccc1.[Ba+2]
InChIInChI=1S/2C27H44O5.Ba/c2*1-3-4-12-19-25(31-22-24-17-13-11-14-18-24)20-15-9-7-5-6-8-10-16-21-26(27(29)30)32-23(2)28;/h2*11,13-14,17-18,25-26H,3-10,12,15-16,19-22H2,1-2H3,(H,29,30);/q;;+2/p-2
InChIKeyNWZXOBYHJGHZJF-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(7-acetyloxy-2-phenylmethoxyoctadecanoate);barium(2+)
CID 101300630
bis(4-acetyloxy-2-phenylmethoxyoctadecanoate);barium(2+)
CID 101300624
bis(4-acetyloxy-10-phenylmethoxyoctadecanoate);barium(2+)
CID 101300896
bis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)
CID 101301008
bis(6-acetyloxy-9-phenylmethoxyoctadecanoate);barium(2+)
CID 101300866
bis(8-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)
CID 101300666
bis(6-acetyloxy-4-phenylmethoxyoctadecanoate);barium(2+)
CID 101300696
bis(15-acetyloxy-4-phenylmethoxyoctadecanoate);barium(2+)
CID 101300714
12-acetyloxy-5-phenylmethoxyoctadecanoic acid
CID 101300743
11-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300775
3-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300759
bis(6-acetyloxy-8-phenylmethoxyoctadecanoate);barium(2+)
CID 101300832

Frequently Asked Questions

What is the IUPAC name of bis(2-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)?
The IUPAC name of bis(2-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+) (CID 101300994) is bis(2-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+).
What is the SMILES notation for bis(2-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)?
The canonical SMILES for bis(2-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+) is CCCCCC(CCCCCCCCCCC(OC(C)=O)C(=O)[O-])OCc1ccccc1.CCCCCC(CCCCCCCCCCC(OC(C)=O)C(=O)[O-])OCc1ccccc1.[Ba+2].
What is the InChIKey of bis(2-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)?
The InChIKey is NWZXOBYHJGHZJF-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H44O5.Ba/c2*1-3-4-12-19-25(31-22-24-17-13-11-14-18-24)20-15-9-7-5-6-8-10-16-21-26(27(29)30)32-23(2)28;/h2*11,13-14,17-18,25-26H,3-10,12,15-16,19-22H2,1-2H3,(H,29,30);/q;;+2/p-2.
What are the key properties of bis(2-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)?
bis(2-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(2-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+) is sourced from PubChem (CID 101300994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).