CID 157257666

C12H22AlO3 — CID 157257666

IUPAC—
SMILESCCCCCCCCOC(=O)CC(C)=O.[Al]
InChIInChI=1S/C12H22O3.Al/c1-3-4-5-6-7-8-9-15-12(14)10-11(2)13;/h3-10H2,1-2H3;
InChIKeyAXBTUMUCLKQEGY-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.49
Rot. Bonds9

About CID 157257666

CID 157257666 (PubChem CID 157257666) has the molecular formula C12H22AlO3 and a molecular weight of 241.29 g/mol.

Molecular Properties

Compound NameCID 157257666
PubChem CID157257666
Molecular FormulaC12H22AlO3
Molecular Weight241.29 g/mol
Exact Mass241.14
IUPAC Name—
SMILESCCCCCCCCOC(=O)CC(C)=O.[Al]
InChIInChI=1S/C12H22O3.Al/c1-3-4-5-6-7-8-9-15-12(14)10-11(2)13;/h3-10H2,1-2H3;
InChIKeyAXBTUMUCLKQEGY-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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butyl 3-oxobutanoate;ethyl 3-oxobutanoate
CID 146405980
octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)
CID 172780925
alumane;octadec-9-enyl 3-oxobutanoate;bis(propan-2-ol)
CID 173292862
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861

Frequently Asked Questions

What is the IUPAC name of CID 157257666?
The IUPAC name of CID 157257666 (CID 157257666) is not available.
What is the SMILES notation for CID 157257666?
The canonical SMILES for CID 157257666 is CCCCCCCCOC(=O)CC(C)=O.[Al].
What is the InChIKey of CID 157257666?
The InChIKey is AXBTUMUCLKQEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3.Al/c1-3-4-5-6-7-8-9-15-12(14)10-11(2)13;/h3-10H2,1-2H3;.
What are the key properties of CID 157257666?
CID 157257666 has a molecular weight of 241.29 g/mol, XLogP of 2.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157257666 is sourced from PubChem (CID 157257666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).