aluminum tris(2,2-ditert-butyloctadecanoate)

C78H153AlO6 — CID 173347766

IUPACaluminum tris(2,2-ditert-butyloctadecanoate)
SMILESCCCCCCCCCCCCCCCCC(C(=O)[O-])(C(C)(C)C)C(C)(C)C.CCCCCCCCCCCCCCCCC(C(=O)[O-])(C(C)(C)C)C(C)(C)C.CCCCCCCCCCCCCCCCC(C(=O)[O-])(C(C)(C)C)C(C)(C)C.[Al+3]
InChIInChI=1S/3C26H52O2.Al/c3*1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(23(27)28,24(2,3)4)25(5,6)7;/h3*8-22H2,1-7H3,(H,27,28);/q;;;+3/p-3
InChIKeyDLWBOBCBHGMJFU-UHFFFAOYSA-K
MW1214.06 g/mol
LogP22.68
Rot. Bonds48

About aluminum tris(2,2-ditert-butyloctadecanoate)

aluminum tris(2,2-ditert-butyloctadecanoate) (PubChem CID 173347766) has the molecular formula C78H153AlO6 and a molecular weight of 1214.06 g/mol. Its IUPAC name is aluminum tris(2,2-ditert-butyloctadecanoate).

Molecular Properties

Compound Namealuminum tris(2,2-ditert-butyloctadecanoate)
PubChem CID173347766
Molecular FormulaC78H153AlO6
Molecular Weight1214.06 g/mol
Exact Mass1213.15
IUPAC Namealuminum tris(2,2-ditert-butyloctadecanoate)
SMILESCCCCCCCCCCCCCCCCC(C(=O)[O-])(C(C)(C)C)C(C)(C)C.CCCCCCCCCCCCCCCCC(C(=O)[O-])(C(C)(C)C)C(C)(C)C.CCCCCCCCCCCCCCCCC(C(=O)[O-])(C(C)(C)C)C(C)(C)C.[Al+3]
InChIInChI=1S/3C26H52O2.Al/c3*1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(23(27)28,24(2,3)4)25(5,6)7;/h3*8-22H2,1-7H3,(H,27,28);/q;;;+3/p-3
InChIKeyDLWBOBCBHGMJFU-UHFFFAOYSA-K
XLogP22.68
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001214.06
LogP ≤ 522.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-2-methylpentadecanoate
CID 57350898
dilithium;2-tert-butyl-2-heptylpropanedioate
CID 139411367
magnesium 2-tert-butyl-2-undecylpropanedioate
CID 153423754
bis(2,2-dimethyloctanoate);tin(2+) dihydride
CID 173040991
calcium 2,2-didodecylpropanedioate
CID 153423845
(2S)-2-azaniumyl-2-methyloctanoate
CID 36689547
tris(2,2-dihexyloctanoate);neodymium(3+)
CID 159599311
copper(1+);2,2-dimethylheptanoate
CID 159491834
dipotassium;2-dodecyl-2-hexylpropanedioate
CID 139411593
2-methyl-2-(methylazaniumyl)dodecanoate
CID 139609233
lithium;sodium;2-tert-butyl-2-pentylpropanedioate
CID 139411371
potassium;sodium;2,2-di(undecyl)propanedioate
CID 139411364

Frequently Asked Questions

What is the IUPAC name of aluminum tris(2,2-ditert-butyloctadecanoate)?
The IUPAC name of aluminum tris(2,2-ditert-butyloctadecanoate) (CID 173347766) is aluminum tris(2,2-ditert-butyloctadecanoate).
What is the SMILES notation for aluminum tris(2,2-ditert-butyloctadecanoate)?
The canonical SMILES for aluminum tris(2,2-ditert-butyloctadecanoate) is CCCCCCCCCCCCCCCCC(C(=O)[O-])(C(C)(C)C)C(C)(C)C.CCCCCCCCCCCCCCCCC(C(=O)[O-])(C(C)(C)C)C(C)(C)C.CCCCCCCCCCCCCCCCC(C(=O)[O-])(C(C)(C)C)C(C)(C)C.[Al+3].
What is the InChIKey of aluminum tris(2,2-ditert-butyloctadecanoate)?
The InChIKey is DLWBOBCBHGMJFU-UHFFFAOYSA-K. The full InChI is InChI=1S/3C26H52O2.Al/c3*1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(23(27)28,24(2,3)4)25(5,6)7;/h3*8-22H2,1-7H3,(H,27,28);/q;;;+3/p-3.
What are the key properties of aluminum tris(2,2-ditert-butyloctadecanoate)?
aluminum tris(2,2-ditert-butyloctadecanoate) has a molecular weight of 1214.06 g/mol, XLogP of 22.68, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum tris(2,2-ditert-butyloctadecanoate) is sourced from PubChem (CID 173347766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).