5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid

C28H46O3 — CID 10741308

IUPAC5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCc1ccc(C(=O)CC(C)CC(=O)O)cc1
InChIInChI=1S/C28H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-18-20-26(21-19-25)27(29)22-24(2)23-28(30)31/h18-21,24H,3-17,22-23H2,1-2H3,(H,30,31)
InChIKeyCRXIITMSNBQNIM-UHFFFAOYSA-N
MW430.67 g/mol
LogP8.39
Rot. Bonds20

About 5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid

5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid (PubChem CID 10741308) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is 5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid
PubChem CID10741308
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Name5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCCc1ccc(C(=O)CC(C)CC(=O)O)cc1
InChIInChI=1S/C28H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-18-20-26(21-19-25)27(29)22-24(2)23-28(30)31/h18-21,24H,3-17,22-23H2,1-2H3,(H,30,31)
InChIKeyCRXIITMSNBQNIM-UHFFFAOYSA-N
XLogP8.39
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-butylphenyl)-3-methyl-5-oxopentanoic acid
CID 2757308
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
1-(4-butylphenyl)-3-methylbutan-1-one
CID 43160107
heptylbenzene;3-methylbutanoic acid
CID 155109045
2-bromo-1-(4-octylphenyl)ethanone
CID 11301375
2-methyl-1-(4-octadecylphenyl)propan-1-one
CID 14770317
(2R)-2-chloro-1-(4-hexylphenyl)propan-1-one
CID 2434866
7-(4-butylphenyl)-7-oxoheptanoic acid
CID 24727167
3-chloro-1-(4-heptylphenyl)propan-1-one
CID 18475165
4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-[(5S)-5-methylnonyl]benzoic acid
CID 18641316
2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone
CID 21028908

Frequently Asked Questions

What is the IUPAC name of 5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid (CID 10741308) is 5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid is CCCCCCCCCCCCCCCCc1ccc(C(=O)CC(C)CC(=O)O)cc1.
What is the InChIKey of 5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid?
The InChIKey is CRXIITMSNBQNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-18-20-26(21-19-25)27(29)22-24(2)23-28(30)31/h18-21,24H,3-17,22-23H2,1-2H3,(H,30,31).
What are the key properties of 5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid?
5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid has a molecular weight of 430.67 g/mol, XLogP of 8.39, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hexadecylphenyl)-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 10741308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).