alumanyl octadecanoate;benzoic acid

C25H43AlO4 — CID 174060055

IUPACalumanyl octadecanoate;benzoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O[AlH2].O=C(O)c1ccccc1
InChIInChI=1S/C18H36O2.C7H6O2.Al.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-7(9)6-4-2-1-3-5-6;;;/h2-17H2,1H3,(H,19,20);1-5H,(H,8,9);;;/q;;+1;;/p-1
InChIKeyGRGDGEXHJTXKTI-UHFFFAOYSA-M
MW434.60 g/mol
LogP6.72
Rot. Bonds17

About alumanyl octadecanoate;benzoic acid

alumanyl octadecanoate;benzoic acid (PubChem CID 174060055) has the molecular formula C25H43AlO4 and a molecular weight of 434.60 g/mol. Its IUPAC name is alumanyl octadecanoate;benzoic acid.

Molecular Properties

Compound Namealumanyl octadecanoate;benzoic acid
PubChem CID174060055
Molecular FormulaC25H43AlO4
Molecular Weight434.60 g/mol
Exact Mass434.30
IUPAC Namealumanyl octadecanoate;benzoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O[AlH2].O=C(O)c1ccccc1
InChIInChI=1S/C18H36O2.C7H6O2.Al.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-7(9)6-4-2-1-3-5-6;;;/h2-17H2,1H3,(H,19,20);1-5H,(H,8,9);;;/q;;+1;;/p-1
InChIKeyGRGDGEXHJTXKTI-UHFFFAOYSA-M
XLogP6.72
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.60
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzoic acid;octan-2-one
CID 174815510
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
octanoyl benzoate
CID 15556056
hexadecanoyl benzoate
CID 57040691
phenacyl tetradecanoate
CID 15920280
phenacyl octadecanoate
CID 14178755
benzoic acid;1-pentoxypentane
CID 70815519
benzoic acid;tetradecylphosphane
CID 175118977
1-phenylheptadecan-1-one
CID 577626
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012

Frequently Asked Questions

What is the IUPAC name of alumanyl octadecanoate;benzoic acid?
The IUPAC name of alumanyl octadecanoate;benzoic acid (CID 174060055) is alumanyl octadecanoate;benzoic acid.
What is the SMILES notation for alumanyl octadecanoate;benzoic acid?
The canonical SMILES for alumanyl octadecanoate;benzoic acid is CCCCCCCCCCCCCCCCCC(=O)O[AlH2].O=C(O)c1ccccc1.
What is the InChIKey of alumanyl octadecanoate;benzoic acid?
The InChIKey is GRGDGEXHJTXKTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O2.C7H6O2.Al.2H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-7(9)6-4-2-1-3-5-6;;;/h2-17H2,1H3,(H,19,20);1-5H,(H,8,9);;;/q;;+1;;/p-1.
What are the key properties of alumanyl octadecanoate;benzoic acid?
alumanyl octadecanoate;benzoic acid has a molecular weight of 434.60 g/mol, XLogP of 6.72, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for alumanyl octadecanoate;benzoic acid is sourced from PubChem (CID 174060055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).