phenyl 2-methylbutanoate;trimethylalumane

C14H23AlO2 — CID 155613755

IUPACphenyl 2-methylbutanoate;trimethylalumane
SMILESCCC(C)C(=O)Oc1ccccc1.C[Al](C)C
InChIInChI=1S/C11H14O2.3CH3.Al/c1-3-9(2)11(12)13-10-7-5-4-6-8-10;;;;/h4-9H,3H2,1-2H3;3*1H3;
InChIKeyPKXCPWFWNFKYSW-UHFFFAOYSA-N
MW250.32 g/mol
LogP4.01
Rot. Bonds3

About phenyl 2-methylbutanoate;trimethylalumane

phenyl 2-methylbutanoate;trimethylalumane (PubChem CID 155613755) has the molecular formula C14H23AlO2 and a molecular weight of 250.32 g/mol. Its IUPAC name is phenyl 2-methylbutanoate;trimethylalumane.

Molecular Properties

Compound Namephenyl 2-methylbutanoate;trimethylalumane
PubChem CID155613755
Molecular FormulaC14H23AlO2
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Namephenyl 2-methylbutanoate;trimethylalumane
SMILESCCC(C)C(=O)Oc1ccccc1.C[Al](C)C
InChIInChI=1S/C11H14O2.3CH3.Al/c1-3-9(2)11(12)13-10-7-5-4-6-8-10;;;;/h4-9H,3H2,1-2H3;3*1H3;
InChIKeyPKXCPWFWNFKYSW-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze phenyl 2-methylbutanoate;trimethylalumane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
phenyl 3-(2-methylbutanoyloxy)benzoate
CID 59817149
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
diphenyl 2-methylbutanedioate
CID 19419895
[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
CID 22974655
phenyl 3-bromo-2-methylpentanoate
CID 151877652
methyl 2,2-dimethylbutanoate;phenyl 2-methylbutanoate;prop-1-ene
CID 159582066
phenyl 2-(aminomethyl)butanoate
CID 174556274
4-(2-methylbutanoyloxy)benzenesulfonate
CID 58391899
phenyl 2-ethyl-4-hydroxypentanoate
CID 174662831
(2-propanoyloxyphenyl) 2-methylbutanoate
CID 90024366
(3,5-dihydroxyphenyl) (2R)-2-methylbutanoate
CID 162869793

Frequently Asked Questions

What is the IUPAC name of phenyl 2-methylbutanoate;trimethylalumane?
The IUPAC name of phenyl 2-methylbutanoate;trimethylalumane (CID 155613755) is phenyl 2-methylbutanoate;trimethylalumane.
What is the SMILES notation for phenyl 2-methylbutanoate;trimethylalumane?
The canonical SMILES for phenyl 2-methylbutanoate;trimethylalumane is CCC(C)C(=O)Oc1ccccc1.C[Al](C)C.
What is the InChIKey of phenyl 2-methylbutanoate;trimethylalumane?
The InChIKey is PKXCPWFWNFKYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.3CH3.Al/c1-3-9(2)11(12)13-10-7-5-4-6-8-10;;;;/h4-9H,3H2,1-2H3;3*1H3;.
What are the key properties of phenyl 2-methylbutanoate;trimethylalumane?
phenyl 2-methylbutanoate;trimethylalumane has a molecular weight of 250.32 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-methylbutanoate;trimethylalumane is sourced from PubChem (CID 155613755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).