di(butan-2-yloxy)alumanyl octadecanoate

C26H53AlO4 — CID 16684308

IUPACdi(butan-2-yloxy)alumanyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[Al](OC(C)CC)OC(C)CC
InChIInChI=1S/C18H36O2.2C4H9O.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-4(2)5;/h2-17H2,1H3,(H,19,20);2*4H,3H2,1-2H3;/q;2*-1;+3/p-1
InChIKeyUKPSOCFORRGEQY-UHFFFAOYSA-M
MW456.69 g/mol
LogP8.41
Rot. Bonds23

About di(butan-2-yloxy)alumanyl octadecanoate

di(butan-2-yloxy)alumanyl octadecanoate (PubChem CID 16684308) has the molecular formula C26H53AlO4 and a molecular weight of 456.69 g/mol. Its IUPAC name is di(butan-2-yloxy)alumanyl octadecanoate.

Molecular Properties

Compound Namedi(butan-2-yloxy)alumanyl octadecanoate
PubChem CID16684308
Molecular FormulaC26H53AlO4
Molecular Weight456.69 g/mol
Exact Mass456.38
IUPAC Namedi(butan-2-yloxy)alumanyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)O[Al](OC(C)CC)OC(C)CC
InChIInChI=1S/C18H36O2.2C4H9O.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-4(2)5;/h2-17H2,1H3,(H,19,20);2*4H,3H2,1-2H3;/q;2*-1;+3/p-1
InChIKeyUKPSOCFORRGEQY-UHFFFAOYSA-M
XLogP8.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.69
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl octaneperoxoate
CID 151142810
potassium;[iodo(octadecanoyloxy)alumanyl] octadecanoate;iodide
CID 142053387
dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
dodecanoyl dodecanoate;sulfane
CID 174888621
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
butan-2-yl (Z)-octadec-9-enoate
CID 12739678
propan-2-yl undecanoate
CID 3016538
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
dodecanoyl dodecaneperoxoate;propan-2-ol
CID 174989441
octatriacontan-2-yl dodecanoate
CID 174214599
heptadecan-2-yl tetradecanoate
CID 54293612

Frequently Asked Questions

What is the IUPAC name of di(butan-2-yloxy)alumanyl octadecanoate?
The IUPAC name of di(butan-2-yloxy)alumanyl octadecanoate (CID 16684308) is di(butan-2-yloxy)alumanyl octadecanoate.
What is the SMILES notation for di(butan-2-yloxy)alumanyl octadecanoate?
The canonical SMILES for di(butan-2-yloxy)alumanyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)O[Al](OC(C)CC)OC(C)CC.
What is the InChIKey of di(butan-2-yloxy)alumanyl octadecanoate?
The InChIKey is UKPSOCFORRGEQY-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O2.2C4H9O.Al/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2*1-3-4(2)5;/h2-17H2,1H3,(H,19,20);2*4H,3H2,1-2H3;/q;2*-1;+3/p-1.
What are the key properties of di(butan-2-yloxy)alumanyl octadecanoate?
di(butan-2-yloxy)alumanyl octadecanoate has a molecular weight of 456.69 g/mol, XLogP of 8.41, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for di(butan-2-yloxy)alumanyl octadecanoate is sourced from PubChem (CID 16684308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).