bis[(13-oxo-13-phenyltridecanoyl)oxy]alumanyl 13-oxo-13-phenyltridecanoate

C57H81AlO9 — CID 140673625

IUPACbis[(13-oxo-13-phenyltridecanoyl)oxy]alumanyl 13-oxo-13-phenyltridecanoate
SMILESO=C(CCCCCCCCCCCC(=O)c1ccccc1)O[Al](OC(=O)CCCCCCCCCCCC(=O)c1ccccc1)OC(=O)CCCCCCCCCCCC(=O)c1ccccc1
InChIInChI=1S/3C19H28O3.Al/c3*20-18(17-13-9-8-10-14-17)15-11-6-4-2-1-3-5-7-12-16-19(21)22;/h3*8-10,13-14H,1-7,11-12,15-16H2,(H,21,22);/q;;;+3/p-3
InChIKeyNCRFZJHDFWQABI-UHFFFAOYSA-K
MW937.25 g/mol
LogP15.12
Rot. Bonds42

About bis[(13-oxo-13-phenyltridecanoyl)oxy]alumanyl 13-oxo-13-phenyltridecanoate

bis[(13-oxo-13-phenyltridecanoyl)oxy]alumanyl 13-oxo-13-phenyltridecanoate (PubChem CID 140673625) has the molecular formula C57H81AlO9 and a molecular weight of 937.25 g/mol. Its IUPAC name is bis[(13-oxo-13-phenyltridecanoyl)oxy]alumanyl 13-oxo-13-phenyltridecanoate.

Molecular Properties

Compound Namebis[(13-oxo-13-phenyltridecanoyl)oxy]alumanyl 13-oxo-13-phenyltridecanoate
PubChem CID140673625
Molecular FormulaC57H81AlO9
Molecular Weight937.25 g/mol
Exact Mass936.57
IUPAC Namebis[(13-oxo-13-phenyltridecanoyl)oxy]alumanyl 13-oxo-13-phenyltridecanoate
SMILESO=C(CCCCCCCCCCCC(=O)c1ccccc1)O[Al](OC(=O)CCCCCCCCCCCC(=O)c1ccccc1)OC(=O)CCCCCCCCCCCC(=O)c1ccccc1
InChIInChI=1S/3C19H28O3.Al/c3*20-18(17-13-9-8-10-14-17)15-11-6-4-2-1-3-5-7-12-16-19(21)22;/h3*8-10,13-14H,1-7,11-12,15-16H2,(H,21,22);/q;;;+3/p-3
InChIKeyNCRFZJHDFWQABI-UHFFFAOYSA-K
XLogP15.12
TPSA130.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds42
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.25
LogP ≤ 515.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1,15-diphenylpentadecane-1,15-dione
CID 159981687
amino 9-oxo-9-phenylnonanoate
CID 174840256
12-hydroxy-1-phenyldodecan-1-one
CID 11482778
1-phenyloctadecane-1,17-dione
CID 70545901
1-phenylheptadecan-1-one
CID 577626
1-phenyldodecane-1,11-dione
CID 13147766
1-phenylheptane-1,6-dione
CID 11333176
(7-oxo-7-phenylheptyl) formate
CID 87851499
(1,3-dioxoisoindol-2-yl) 6-oxo-6-phenylhexanoate
CID 176730322
(3-oxo-3-phenylpropyl) octadecanoate
CID 57115638
dibenzoyl octanedioate
CID 175475842
1,8-diphenyloctane-1,3,8-trione
CID 140639735

Frequently Asked Questions

What is the IUPAC name of bis[(13-oxo-13-phenyltridecanoyl)oxy]alumanyl 13-oxo-13-phenyltridecanoate?
The IUPAC name of bis[(13-oxo-13-phenyltridecanoyl)oxy]alumanyl 13-oxo-13-phenyltridecanoate (CID 140673625) is bis[(13-oxo-13-phenyltridecanoyl)oxy]alumanyl 13-oxo-13-phenyltridecanoate.
What is the SMILES notation for bis[(13-oxo-13-phenyltridecanoyl)oxy]alumanyl 13-oxo-13-phenyltridecanoate?
The canonical SMILES for bis[(13-oxo-13-phenyltridecanoyl)oxy]alumanyl 13-oxo-13-phenyltridecanoate is O=C(CCCCCCCCCCCC(=O)c1ccccc1)O[Al](OC(=O)CCCCCCCCCCCC(=O)c1ccccc1)OC(=O)CCCCCCCCCCCC(=O)c1ccccc1.
What is the InChIKey of bis[(13-oxo-13-phenyltridecanoyl)oxy]alumanyl 13-oxo-13-phenyltridecanoate?
The InChIKey is NCRFZJHDFWQABI-UHFFFAOYSA-K. The full InChI is InChI=1S/3C19H28O3.Al/c3*20-18(17-13-9-8-10-14-17)15-11-6-4-2-1-3-5-7-12-16-19(21)22;/h3*8-10,13-14H,1-7,11-12,15-16H2,(H,21,22);/q;;;+3/p-3.
What are the key properties of bis[(13-oxo-13-phenyltridecanoyl)oxy]alumanyl 13-oxo-13-phenyltridecanoate?
bis[(13-oxo-13-phenyltridecanoyl)oxy]alumanyl 13-oxo-13-phenyltridecanoate has a molecular weight of 937.25 g/mol, XLogP of 15.12, 42 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(13-oxo-13-phenyltridecanoyl)oxy]alumanyl 13-oxo-13-phenyltridecanoate is sourced from PubChem (CID 140673625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).