26-oxo-26-phenylmethoxyhexacosanoic acid

C33H56O4 — CID 155487553

IUPAC26-oxo-26-phenylmethoxyhexacosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C33H56O4/c34-32(35)28-24-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-25-29-33(36)37-30-31-26-22-21-23-27-31/h21-23,26-27H,1-20,24-25,28-30H2,(H,34,35)
InChIKeyZHWNHKINCKWUSN-UHFFFAOYSA-N
MW516.81 g/mol
LogP10.18
Rot. Bonds27

About 26-oxo-26-phenylmethoxyhexacosanoic acid

26-oxo-26-phenylmethoxyhexacosanoic acid (PubChem CID 155487553) has the molecular formula C33H56O4 and a molecular weight of 516.81 g/mol. Its IUPAC name is 26-oxo-26-phenylmethoxyhexacosanoic acid.

Molecular Properties

Compound Name26-oxo-26-phenylmethoxyhexacosanoic acid
PubChem CID155487553
Molecular FormulaC33H56O4
Molecular Weight516.81 g/mol
Exact Mass516.42
IUPAC Name26-oxo-26-phenylmethoxyhexacosanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C33H56O4/c34-32(35)28-24-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-25-29-33(36)37-30-31-26-22-21-23-27-31/h21-23,26-27H,1-20,24-25,28-30H2,(H,34,35)
InChIKeyZHWNHKINCKWUSN-UHFFFAOYSA-N
XLogP10.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.81
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-aminoheptanoic acid;benzyl octanoate
CID 160732749
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822
benzyl 5-hydroxypentanoate
CID 19788674
1-O-benzyl 12-O-carbamoyl dodecanedioate
CID 159562701
benzyl 10-oxo-11-phenylundecanoate
CID 170190928
benzyl 4-phenylbutanoate
CID 11961623
benzyl 5-aminooxypentanoate
CID 71521535
benzyl 8-bromooctanoate;phenylmethanol
CID 160534596
benzyl decanoate;N,N-dimethylmethanamine
CID 175539518

Frequently Asked Questions

What is the IUPAC name of 26-oxo-26-phenylmethoxyhexacosanoic acid?
The IUPAC name of 26-oxo-26-phenylmethoxyhexacosanoic acid (CID 155487553) is 26-oxo-26-phenylmethoxyhexacosanoic acid.
What is the SMILES notation for 26-oxo-26-phenylmethoxyhexacosanoic acid?
The canonical SMILES for 26-oxo-26-phenylmethoxyhexacosanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCc1ccccc1.
What is the InChIKey of 26-oxo-26-phenylmethoxyhexacosanoic acid?
The InChIKey is ZHWNHKINCKWUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O4/c34-32(35)28-24-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-25-29-33(36)37-30-31-26-22-21-23-27-31/h21-23,26-27H,1-20,24-25,28-30H2,(H,34,35).
What are the key properties of 26-oxo-26-phenylmethoxyhexacosanoic acid?
26-oxo-26-phenylmethoxyhexacosanoic acid has a molecular weight of 516.81 g/mol, XLogP of 10.18, 27 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 26-oxo-26-phenylmethoxyhexacosanoic acid is sourced from PubChem (CID 155487553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).