methyl 2-(2,4-dioxo-4-phenylbutyl)pentadecanoate

C26H40O4 — CID 54442988

IUPACmethyl 2-(2,4-dioxo-4-phenylbutyl)pentadecanoate
SMILESCCCCCCCCCCCCCC(CC(=O)CC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C26H40O4/c1-3-4-5-6-7-8-9-10-11-12-14-19-23(26(29)30-2)20-24(27)21-25(28)22-17-15-13-16-18-22/h13,15-18,23H,3-12,14,19-21H2,1-2H3
InChIKeyWPLUDMMOYVIPGW-UHFFFAOYSA-N
MW416.60 g/mol
LogP6.71
Rot. Bonds18

About methyl 2-(2,4-dioxo-4-phenylbutyl)pentadecanoate

methyl 2-(2,4-dioxo-4-phenylbutyl)pentadecanoate (PubChem CID 54442988) has the molecular formula C26H40O4 and a molecular weight of 416.60 g/mol. Its IUPAC name is methyl 2-(2,4-dioxo-4-phenylbutyl)pentadecanoate.

Molecular Properties

Compound Namemethyl 2-(2,4-dioxo-4-phenylbutyl)pentadecanoate
PubChem CID54442988
Molecular FormulaC26H40O4
Molecular Weight416.60 g/mol
Exact Mass416.29
IUPAC Namemethyl 2-(2,4-dioxo-4-phenylbutyl)pentadecanoate
SMILESCCCCCCCCCCCCCC(CC(=O)CC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C26H40O4/c1-3-4-5-6-7-8-9-10-11-12-14-19-23(26(29)30-2)20-24(27)21-25(28)22-17-15-13-16-18-22/h13,15-18,23H,3-12,14,19-21H2,1-2H3
InChIKeyWPLUDMMOYVIPGW-UHFFFAOYSA-N
XLogP6.71
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.60
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-(2,4-dioxo-4-phenylbutyl)pentadecanoate 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

methyl 2-(2,4-dioxo-4-phenylbutyl)heptadecanoate
CID 54001617
3-amino-1-phenyloctadecan-1-one
CID 54040118
methyl 2-undecyltridecanoate
CID 176610383
5-O-benzyl 1-O-methyl (2S)-2-(2-oxotridecyl)pentanedioate
CID 161194537
3-chloro-1-phenylnonan-1-one
CID 22934266
2-pentyl-1-phenylheptan-1-one
CID 67882345
methyl 2-propyltetradecanoate
CID 174361538
(1-methoxy-1-oxoheptan-2-yl) benzoate
CID 13122642
3-hydroxy-1-phenyloctan-1-one
CID 11127809
methyl 4-oxo-2-propyltridecanoate
CID 123983660
2-aminodecyl benzoate
CID 141308993
methyl 2-phenylheptanoate
CID 143443478

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-dioxo-4-phenylbutyl)pentadecanoate?
The IUPAC name of methyl 2-(2,4-dioxo-4-phenylbutyl)pentadecanoate (CID 54442988) is methyl 2-(2,4-dioxo-4-phenylbutyl)pentadecanoate.
What is the SMILES notation for methyl 2-(2,4-dioxo-4-phenylbutyl)pentadecanoate?
The canonical SMILES for methyl 2-(2,4-dioxo-4-phenylbutyl)pentadecanoate is CCCCCCCCCCCCCC(CC(=O)CC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(2,4-dioxo-4-phenylbutyl)pentadecanoate?
The InChIKey is WPLUDMMOYVIPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O4/c1-3-4-5-6-7-8-9-10-11-12-14-19-23(26(29)30-2)20-24(27)21-25(28)22-17-15-13-16-18-22/h13,15-18,23H,3-12,14,19-21H2,1-2H3.
What are the key properties of methyl 2-(2,4-dioxo-4-phenylbutyl)pentadecanoate?
methyl 2-(2,4-dioxo-4-phenylbutyl)pentadecanoate has a molecular weight of 416.60 g/mol, XLogP of 6.71, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-dioxo-4-phenylbutyl)pentadecanoate is sourced from PubChem (CID 54442988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).