aluminum 12-hydroxyoctadecanoate

C18H35AlO3+2 — CID 21119248

IUPACaluminum 12-hydroxyoctadecanoate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)[O-].[Al+3]
InChIInChI=1S/C18H36O3.Al/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h17,19H,2-16H2,1H3,(H,20,21);/q;+3/p-1
InChIKeyXYYSLPLEABHFRW-UHFFFAOYSA-M
MW326.46 g/mol
LogP3.59
Rot. Bonds16

About aluminum 12-hydroxyoctadecanoate

aluminum 12-hydroxyoctadecanoate (PubChem CID 21119248) has the molecular formula C18H35AlO3+2 and a molecular weight of 326.46 g/mol. Its IUPAC name is aluminum 12-hydroxyoctadecanoate.

Molecular Properties

Compound Namealuminum 12-hydroxyoctadecanoate
PubChem CID21119248
Molecular FormulaC18H35AlO3+2
Molecular Weight326.46 g/mol
Exact Mass326.24
IUPAC Namealuminum 12-hydroxyoctadecanoate
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)[O-].[Al+3]
InChIInChI=1S/C18H36O3.Al/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h17,19H,2-16H2,1H3,(H,20,21);/q;+3/p-1
InChIKeyXYYSLPLEABHFRW-UHFFFAOYSA-M
XLogP3.59
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.46
LogP ≤ 53.59
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

sodium (12S)-12-hydroxyoctadecanoate
CID 76956600
CID 71432168
CID 71432168
5-hydroxyoctadecanoate
CID 126456525
8-hydroxydodecanoate
CID 155802527
potassium 5-hydroxyhexadecanoate
CID 171774657
potassium 15-hydroxyoctadecanoate
CID 101326197
sodium 15-hydroxyoctadecanoate
CID 101326210
(9S,10S)-9,10-dihydroxyoctadecanoate
CID 25201168
aluminum tris(dodecanoate)
CID 18764696
aluminum octanoate
CID 23176142
tris(9,10-dihydroxyoctadecanoate);(9S,10R)-9,10-dihydroxyoctadecanoate;osmium(4+);tetrakis(oxygen(2-))
CID 173309325
aluminum;lithium;tetrakis(octadecanoate)
CID 159733427

Frequently Asked Questions

What is the IUPAC name of aluminum 12-hydroxyoctadecanoate?
The IUPAC name of aluminum 12-hydroxyoctadecanoate (CID 21119248) is aluminum 12-hydroxyoctadecanoate.
What is the SMILES notation for aluminum 12-hydroxyoctadecanoate?
The canonical SMILES for aluminum 12-hydroxyoctadecanoate is CCCCCCC(O)CCCCCCCCCCC(=O)[O-].[Al+3].
What is the InChIKey of aluminum 12-hydroxyoctadecanoate?
The InChIKey is XYYSLPLEABHFRW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O3.Al/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h17,19H,2-16H2,1H3,(H,20,21);/q;+3/p-1.
What are the key properties of aluminum 12-hydroxyoctadecanoate?
aluminum 12-hydroxyoctadecanoate has a molecular weight of 326.46 g/mol, XLogP of 3.59, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aluminum 12-hydroxyoctadecanoate is sourced from PubChem (CID 21119248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).