2,2,4,4-tetramethylpentyl 3-oxo-3-phenylpropanoate

C18H26O3 — CID 123822881

IUPAC2,2,4,4-tetramethylpentyl 3-oxo-3-phenylpropanoate
SMILESCC(C)(C)CC(C)(C)COC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C18H26O3/c1-17(2,3)12-18(4,5)13-21-16(20)11-15(19)14-9-7-6-8-10-14/h6-10H,11-13H2,1-5H3
InChIKeyVIDVBPCIZNIALN-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.26
Rot. Bonds6

About 2,2,4,4-tetramethylpentyl 3-oxo-3-phenylpropanoate

2,2,4,4-tetramethylpentyl 3-oxo-3-phenylpropanoate (PubChem CID 123822881) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 2,2,4,4-tetramethylpentyl 3-oxo-3-phenylpropanoate.

Molecular Properties

Compound Name2,2,4,4-tetramethylpentyl 3-oxo-3-phenylpropanoate
PubChem CID123822881
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name2,2,4,4-tetramethylpentyl 3-oxo-3-phenylpropanoate
SMILESCC(C)(C)CC(C)(C)COC(=O)CC(=O)c1ccccc1
InChIInChI=1S/C18H26O3/c1-17(2,3)12-18(4,5)13-21-16(20)11-15(19)14-9-7-6-8-10-14/h6-10H,11-13H2,1-5H3
InChIKeyVIDVBPCIZNIALN-UHFFFAOYSA-N
XLogP4.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 6332799
CID 6332799
(3-oxo-3-phenylpropanoyl) 3-oxo-3-phenylpropanoate
CID 87499200
ethyl 3,5-dioxo-5-phenylpentanoate
CID 14099759
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
ethane;phenyl 3-oxo-3-phenylpropanoate
CID 91400394
(diaminomethylideneamino) 3-oxo-3-phenylpropanoate
CID 174282226
phenacyloxymethyl 3-(4-methylphenyl)-3-oxopropanoate
CID 175385549
(3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate
CID 70462987
1-[4-(1-methoxy-2-methylpropan-2-yl)phenyl]-3-phenylpropane-1,3-dione
CID 163212628
4,4-dimethyl-1-phenyl-3-sulfanylidenepentan-1-one
CID 21113703
(2-hydroxy-2-methylpropyl) 2-benzamidoacetate
CID 134970204

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethylpentyl 3-oxo-3-phenylpropanoate?
The IUPAC name of 2,2,4,4-tetramethylpentyl 3-oxo-3-phenylpropanoate (CID 123822881) is 2,2,4,4-tetramethylpentyl 3-oxo-3-phenylpropanoate.
What is the SMILES notation for 2,2,4,4-tetramethylpentyl 3-oxo-3-phenylpropanoate?
The canonical SMILES for 2,2,4,4-tetramethylpentyl 3-oxo-3-phenylpropanoate is CC(C)(C)CC(C)(C)COC(=O)CC(=O)c1ccccc1.
What is the InChIKey of 2,2,4,4-tetramethylpentyl 3-oxo-3-phenylpropanoate?
The InChIKey is VIDVBPCIZNIALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-17(2,3)12-18(4,5)13-21-16(20)11-15(19)14-9-7-6-8-10-14/h6-10H,11-13H2,1-5H3.
What are the key properties of 2,2,4,4-tetramethylpentyl 3-oxo-3-phenylpropanoate?
2,2,4,4-tetramethylpentyl 3-oxo-3-phenylpropanoate has a molecular weight of 290.40 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethylpentyl 3-oxo-3-phenylpropanoate is sourced from PubChem (CID 123822881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).