aluminum tris(2-prop-2-enylbenzoate)

C30H27AlO6 — CID 70137738

IUPACaluminum tris(2-prop-2-enylbenzoate)
SMILESC=CCc1ccccc1C(=O)[O-].C=CCc1ccccc1C(=O)[O-].C=CCc1ccccc1C(=O)[O-].[Al+3]
InChIInChI=1S/3C10H10O2.Al/c3*1-2-5-8-6-3-4-7-9(8)10(11)12;/h3*2-4,6-7H,1,5H2,(H,11,12);/q;;;+3/p-3
InChIKeyDMAWUTHQXMVFTG-UHFFFAOYSA-K
MW510.52 g/mol
LogP1.96
Rot. Bonds9

About aluminum tris(2-prop-2-enylbenzoate)

aluminum tris(2-prop-2-enylbenzoate) (PubChem CID 70137738) has the molecular formula C30H27AlO6 and a molecular weight of 510.52 g/mol. Its IUPAC name is aluminum tris(2-prop-2-enylbenzoate).

Molecular Properties

Compound Namealuminum tris(2-prop-2-enylbenzoate)
PubChem CID70137738
Molecular FormulaC30H27AlO6
Molecular Weight510.52 g/mol
Exact Mass510.16
IUPAC Namealuminum tris(2-prop-2-enylbenzoate)
SMILESC=CCc1ccccc1C(=O)[O-].C=CCc1ccccc1C(=O)[O-].C=CCc1ccccc1C(=O)[O-].[Al+3]
InChIInChI=1S/3C10H10O2.Al/c3*1-2-5-8-6-3-4-7-9(8)10(11)12;/h3*2-4,6-7H,1,5H2,(H,11,12);/q;;;+3/p-3
InChIKeyDMAWUTHQXMVFTG-UHFFFAOYSA-K
XLogP1.96
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.52
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enylbenzoic acid
CID 2752991
(2-hydroxyphenyl)-(2-prop-2-enylphenyl)methanone
CID 70545684
phenyl-(2-prop-2-enylphenyl)methanone
CID 12026554
2-amino-1-(2-prop-2-enylphenyl)ethanone
CID 69248800
bis(2-ethylbenzoate);lead(2+)
CID 101297382
barium(2+);bis(2-ethylbenzoate)
CID 101299927
(2Z)-2-hydrazinylidene-2-(2-prop-2-enylphenyl)acetic acid
CID 102059389
2-[2-(2-prop-2-enylbenzoyl)oxyethoxy]ethyl 2-prop-2-enylbenzoate
CID 19842449
ethenylazanium;phthalate
CID 67748606
1,2-bis(prop-2-enyl)benzene;formic acid
CID 174684610
2-[5-(2-carboxylatophenyl)pentyl]benzoate
CID 71439471
2-(2-prop-2-enylbenzoyl)cyclohexane-1,3-dione
CID 70080157

Frequently Asked Questions

What is the IUPAC name of aluminum tris(2-prop-2-enylbenzoate)?
The IUPAC name of aluminum tris(2-prop-2-enylbenzoate) (CID 70137738) is aluminum tris(2-prop-2-enylbenzoate).
What is the SMILES notation for aluminum tris(2-prop-2-enylbenzoate)?
The canonical SMILES for aluminum tris(2-prop-2-enylbenzoate) is C=CCc1ccccc1C(=O)[O-].C=CCc1ccccc1C(=O)[O-].C=CCc1ccccc1C(=O)[O-].[Al+3].
What is the InChIKey of aluminum tris(2-prop-2-enylbenzoate)?
The InChIKey is DMAWUTHQXMVFTG-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H10O2.Al/c3*1-2-5-8-6-3-4-7-9(8)10(11)12;/h3*2-4,6-7H,1,5H2,(H,11,12);/q;;;+3/p-3.
What are the key properties of aluminum tris(2-prop-2-enylbenzoate)?
aluminum tris(2-prop-2-enylbenzoate) has a molecular weight of 510.52 g/mol, XLogP of 1.96, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2-prop-2-enylbenzoate) is sourced from PubChem (CID 70137738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).