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

C28H44O4 — CID 54001617

IUPACmethyl 2-(2,4-dioxo-4-phenylbutyl)heptadecanoate
SMILESCCCCCCCCCCCCCCCC(CC(=O)CC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C28H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-21-25(28(31)32-2)22-26(29)23-27(30)24-19-17-15-18-20-24/h15,17-20,25H,3-14,16,21-23H2,1-2H3
InChIKeyKMAIPZLUPFAQOW-UHFFFAOYSA-N
MW444.66 g/mol
LogP7.49
Rot. Bonds20

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

methyl 2-(2,4-dioxo-4-phenylbutyl)heptadecanoate (PubChem CID 54001617) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is methyl 2-(2,4-dioxo-4-phenylbutyl)heptadecanoate.

Molecular Properties

Compound Namemethyl 2-(2,4-dioxo-4-phenylbutyl)heptadecanoate
PubChem CID54001617
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Namemethyl 2-(2,4-dioxo-4-phenylbutyl)heptadecanoate
SMILESCCCCCCCCCCCCCCCC(CC(=O)CC(=O)c1ccccc1)C(=O)OC
InChIInChI=1S/C28H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-21-25(28(31)32-2)22-26(29)23-27(30)24-19-17-15-18-20-24/h15,17-20,25H,3-14,16,21-23H2,1-2H3
InChIKeyKMAIPZLUPFAQOW-UHFFFAOYSA-N
XLogP7.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 57.49
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'}

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Related Compounds

methyl 2-(2,4-dioxo-4-phenylbutyl)pentadecanoate
CID 54442988
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)heptadecanoate?
The IUPAC name of methyl 2-(2,4-dioxo-4-phenylbutyl)heptadecanoate (CID 54001617) is methyl 2-(2,4-dioxo-4-phenylbutyl)heptadecanoate.
What is the SMILES notation for methyl 2-(2,4-dioxo-4-phenylbutyl)heptadecanoate?
The canonical SMILES for methyl 2-(2,4-dioxo-4-phenylbutyl)heptadecanoate is CCCCCCCCCCCCCCCC(CC(=O)CC(=O)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-(2,4-dioxo-4-phenylbutyl)heptadecanoate?
The InChIKey is KMAIPZLUPFAQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-21-25(28(31)32-2)22-26(29)23-27(30)24-19-17-15-18-20-24/h15,17-20,25H,3-14,16,21-23H2,1-2H3.
What are the key properties of methyl 2-(2,4-dioxo-4-phenylbutyl)heptadecanoate?
methyl 2-(2,4-dioxo-4-phenylbutyl)heptadecanoate has a molecular weight of 444.66 g/mol, XLogP of 7.49, 20 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)heptadecanoate is sourced from PubChem (CID 54001617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).