44-oxo-44-phenoxytetratetracontanoic acid

C50H90O4 — CID 139683012

IUPAC44-oxo-44-phenoxytetratetracontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C50H90O4/c51-49(52)46-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-47-50(53)54-48-44-40-39-41-45-48/h39-41,44-45H,1-38,42-43,46-47H2,(H,51,52)
InChIKeyXRDIXGHLOVYXKI-UHFFFAOYSA-N
MW755.27 g/mol
LogP17.06
Rot. Bonds44

About 44-oxo-44-phenoxytetratetracontanoic acid

44-oxo-44-phenoxytetratetracontanoic acid (PubChem CID 139683012) has the molecular formula C50H90O4 and a molecular weight of 755.27 g/mol. Its IUPAC name is 44-oxo-44-phenoxytetratetracontanoic acid.

Molecular Properties

Compound Name44-oxo-44-phenoxytetratetracontanoic acid
PubChem CID139683012
Molecular FormulaC50H90O4
Molecular Weight755.27 g/mol
Exact Mass754.68
IUPAC Name44-oxo-44-phenoxytetratetracontanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1
InChIInChI=1S/C50H90O4/c51-49(52)46-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-47-50(53)54-48-44-40-39-41-45-48/h39-41,44-45H,1-38,42-43,46-47H2,(H,51,52)
InChIKeyXRDIXGHLOVYXKI-UHFFFAOYSA-N
XLogP17.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.27
LogP ≤ 517.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
diphenyl nonanedioate
CID 18428919
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl triacontanoate
CID 54018873
phenyl 6-aminohexanoate
CID 67610552
phenyl dopentacontanoate
CID 139682818
alumane;phenyl octadecanoate
CID 173442753
mercury;phenyl octadecanoate
CID 158061503

Frequently Asked Questions

What is the IUPAC name of 44-oxo-44-phenoxytetratetracontanoic acid?
The IUPAC name of 44-oxo-44-phenoxytetratetracontanoic acid (CID 139683012) is 44-oxo-44-phenoxytetratetracontanoic acid.
What is the SMILES notation for 44-oxo-44-phenoxytetratetracontanoic acid?
The canonical SMILES for 44-oxo-44-phenoxytetratetracontanoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)Oc1ccccc1.
What is the InChIKey of 44-oxo-44-phenoxytetratetracontanoic acid?
The InChIKey is XRDIXGHLOVYXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H90O4/c51-49(52)46-42-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-43-47-50(53)54-48-44-40-39-41-45-48/h39-41,44-45H,1-38,42-43,46-47H2,(H,51,52).
What are the key properties of 44-oxo-44-phenoxytetratetracontanoic acid?
44-oxo-44-phenoxytetratetracontanoic acid has a molecular weight of 755.27 g/mol, XLogP of 17.06, 44 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 44-oxo-44-phenoxytetratetracontanoic acid is sourced from PubChem (CID 139683012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).