alumane;tris(butan-2-ol);hexanoic acid

C18H45AlO5 — CID 173138466

IUPACalumane;tris(butan-2-ol);hexanoic acid
SMILESCCC(C)O.CCC(C)O.CCC(C)O.CCCCCC(=O)O.[AlH3]
InChIInChI=1S/C6H12O2.3C4H10O.Al.3H/c1-2-3-4-5-6(7)8;3*1-3-4(2)5;;;;/h2-5H2,1H3,(H,7,8);3*4-5H,3H2,1-2H3;;;;
InChIKeyCDJYQDVEOLMKSO-UHFFFAOYSA-N
MW368.54 g/mol
LogP2.80
Rot. Bonds7

About alumane;tris(butan-2-ol);hexanoic acid

alumane;tris(butan-2-ol);hexanoic acid (PubChem CID 173138466) has the molecular formula C18H45AlO5 and a molecular weight of 368.54 g/mol. Its IUPAC name is alumane;tris(butan-2-ol);hexanoic acid.

Molecular Properties

Compound Namealumane;tris(butan-2-ol);hexanoic acid
PubChem CID173138466
Molecular FormulaC18H45AlO5
Molecular Weight368.54 g/mol
Exact Mass368.31
IUPAC Namealumane;tris(butan-2-ol);hexanoic acid
SMILESCCC(C)O.CCC(C)O.CCC(C)O.CCCCCC(=O)O.[AlH3]
InChIInChI=1S/C6H12O2.3C4H10O.Al.3H/c1-2-3-4-5-6(7)8;3*1-3-4(2)5;;;;/h2-5H2,1H3,(H,7,8);3*4-5H,3H2,1-2H3;;;;
InChIKeyCDJYQDVEOLMKSO-UHFFFAOYSA-N
XLogP2.80
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris(decanoic acid);propane-1,2-diol
CID 159441800
bis(pentadecanoic acid);propane-1,2-diol
CID 121387964
octacosanoic acid;propane-1,2-diol
CID 161425866
hexanoic acid;3-hydroxybutanoic acid
CID 174511432
bis(dodecanoic acid);bis(propan-2-ol);zirconium
CID 158995387
hexanoic acid;3-methylbutan-2-ol
CID 87099302
octadecanoic acid;propane-1,1-diol
CID 87098622
butane-2,3-diol;octanoic acid
CID 174697206
alumane;tridecanoic acid
CID 174847518
docosanoic acid;1-sulfanylethanol
CID 159479410
octadecanoic acid;propan-2-ol;titanium;dihydroxide
CID 23104810
octadecanoic acid
CID 157075632

Frequently Asked Questions

What is the IUPAC name of alumane;tris(butan-2-ol);hexanoic acid?
The IUPAC name of alumane;tris(butan-2-ol);hexanoic acid (CID 173138466) is alumane;tris(butan-2-ol);hexanoic acid.
What is the SMILES notation for alumane;tris(butan-2-ol);hexanoic acid?
The canonical SMILES for alumane;tris(butan-2-ol);hexanoic acid is CCC(C)O.CCC(C)O.CCC(C)O.CCCCCC(=O)O.[AlH3].
What is the InChIKey of alumane;tris(butan-2-ol);hexanoic acid?
The InChIKey is CDJYQDVEOLMKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.3C4H10O.Al.3H/c1-2-3-4-5-6(7)8;3*1-3-4(2)5;;;;/h2-5H2,1H3,(H,7,8);3*4-5H,3H2,1-2H3;;;;.
What are the key properties of alumane;tris(butan-2-ol);hexanoic acid?
alumane;tris(butan-2-ol);hexanoic acid has a molecular weight of 368.54 g/mol, XLogP of 2.80, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;tris(butan-2-ol);hexanoic acid is sourced from PubChem (CID 173138466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).