alumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)

C28H59AlO5 — CID 173292862

IUPACalumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)
SMILESCC(C)O.CC(C)O.CCCCCCCCC=CCCCCCCCCOC(=O)CC(C)=O.[AlH3]
InChIInChI=1S/C22H40O3.2C3H8O.Al.3H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22(24)20-21(2)23;2*1-3(2)4;;;;/h10-11H,3-9,12-20H2,1-2H3;2*3-4H,1-2H3;;;;
InChIKeyQKAAREQAYZTFAI-UHFFFAOYSA-N
MW502.76 g/mol
LogP6.14
Rot. Bonds18

About alumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)

alumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol) (PubChem CID 173292862) has the molecular formula C28H59AlO5 and a molecular weight of 502.76 g/mol. Its IUPAC name is alumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol).

Molecular Properties

Compound Namealumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)
PubChem CID173292862
Molecular FormulaC28H59AlO5
Molecular Weight502.76 g/mol
Exact Mass502.42
IUPAC Namealumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)
SMILESCC(C)O.CC(C)O.CCCCCCCCC=CCCCCCCCCOC(=O)CC(C)=O.[AlH3]
InChIInChI=1S/C22H40O3.2C3H8O.Al.3H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22(24)20-21(2)23;2*1-3(2)4;;;;/h10-11H,3-9,12-20H2,1-2H3;2*3-4H,1-2H3;;;;
InChIKeyQKAAREQAYZTFAI-UHFFFAOYSA-N
XLogP6.14
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.76
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)
CID 172780925
[(Z)-octadec-9-enyl] 3-oxobutanoate
CID 87266849
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tetradecyl 3-oxobutanoate
CID 3018053
CID 157257666
CID 157257666
3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid
CID 162351313
nonadec-10-enyl 2-aminoacetate
CID 90782859
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
[(E)-hexadec-5-enyl] propanoate
CID 23434883
bis(octadec-9-enyl) 2-methylbutanedioate
CID 90756490
[(Z)-octadec-9-enyl] 2-(methylamino)acetate
CID 6436362

Frequently Asked Questions

What is the IUPAC name of alumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)?
The IUPAC name of alumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol) (CID 173292862) is alumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol).
What is the SMILES notation for alumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)?
The canonical SMILES for alumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol) is CC(C)O.CC(C)O.CCCCCCCCC=CCCCCCCCCOC(=O)CC(C)=O.[AlH3].
What is the InChIKey of alumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)?
The InChIKey is QKAAREQAYZTFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3.2C3H8O.Al.3H/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25-22(24)20-21(2)23;2*1-3(2)4;;;;/h10-11H,3-9,12-20H2,1-2H3;2*3-4H,1-2H3;;;;.
What are the key properties of alumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)?
alumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol) has a molecular weight of 502.76 g/mol, XLogP of 6.14, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol) is sourced from PubChem (CID 173292862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).