4,4,4-triphenylbutyl 3-oxobutanoate

C26H26O3 — CID 174480390

IUPAC4,4,4-triphenylbutyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26O3/c1-21(27)20-25(28)29-19-11-18-26(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17H,11,18-20H2,1H3
InChIKeyDDNKYXKMJBQUGV-UHFFFAOYSA-N
MW386.49 g/mol
LogP5.32
Rot. Bonds9

About 4,4,4-triphenylbutyl 3-oxobutanoate

4,4,4-triphenylbutyl 3-oxobutanoate (PubChem CID 174480390) has the molecular formula C26H26O3 and a molecular weight of 386.49 g/mol. Its IUPAC name is 4,4,4-triphenylbutyl 3-oxobutanoate.

Molecular Properties

Compound Name4,4,4-triphenylbutyl 3-oxobutanoate
PubChem CID174480390
Molecular FormulaC26H26O3
Molecular Weight386.49 g/mol
Exact Mass386.19
IUPAC Name4,4,4-triphenylbutyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26O3/c1-21(27)20-25(28)29-19-11-18-26(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17H,11,18-20H2,1H3
InChIKeyDDNKYXKMJBQUGV-UHFFFAOYSA-N
XLogP5.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.32
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl-oxo-(4,4,4-triphenylbutoxy)phosphanium
CID 162300033
7-[4-[7-(3-oxobutanoyloxy)heptoxy]phenoxy]heptyl 3-oxobutanoate
CID 53343847
2-phenylpropan-2-yl 3-oxobutanoate
CID 13319262
18-(3-oxobutanoyloxy)octadecyl 3-oxobutanoate
CID 174867872
6-(3,3-diphenylprop-2-enoxy)hexyl 3-oxobutanoate
CID 12031410
2-phenylmethoxyethyl 3-oxobutanoate
CID 14025141
benzene;ethyl 3-oxobutanoate
CID 142838221
benzonitrile;ethyl 3-oxobutanoate
CID 174248493
dodecyl 3-oxobutanoate;iridium(3+)
CID 159927112
tris(butyl 3-oxobutanoate);iron(3+)
CID 175088782
tetradecyl 3-oxobutanoate
CID 3018053
CID 158585281
CID 158585281

Frequently Asked Questions

What is the IUPAC name of 4,4,4-triphenylbutyl 3-oxobutanoate?
The IUPAC name of 4,4,4-triphenylbutyl 3-oxobutanoate (CID 174480390) is 4,4,4-triphenylbutyl 3-oxobutanoate.
What is the SMILES notation for 4,4,4-triphenylbutyl 3-oxobutanoate?
The canonical SMILES for 4,4,4-triphenylbutyl 3-oxobutanoate is CC(=O)CC(=O)OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 4,4,4-triphenylbutyl 3-oxobutanoate?
The InChIKey is DDNKYXKMJBQUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O3/c1-21(27)20-25(28)29-19-11-18-26(22-12-5-2-6-13-22,23-14-7-3-8-15-23)24-16-9-4-10-17-24/h2-10,12-17H,11,18-20H2,1H3.
What are the key properties of 4,4,4-triphenylbutyl 3-oxobutanoate?
4,4,4-triphenylbutyl 3-oxobutanoate has a molecular weight of 386.49 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-triphenylbutyl 3-oxobutanoate is sourced from PubChem (CID 174480390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).