24-oxo-24-phenoxytetracos-22-enoic acid

C30H48O4 — CID 139682772

IUPAC24-oxo-24-phenoxytetracos-22-enoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCC=CC(=O)Oc1ccccc1
InChIInChI=1S/C30H48O4/c31-29(32)26-22-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23-27-30(33)34-28-24-20-19-21-25-28/h19-21,23-25,27H,1-18,22,26H2,(H,31,32)
InChIKeyNSRJXPRTFNFVNE-UHFFFAOYSA-N
MW472.71 g/mol
LogP9.03
Rot. Bonds23

About 24-oxo-24-phenoxytetracos-22-enoic acid

24-oxo-24-phenoxytetracos-22-enoic acid (PubChem CID 139682772) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is 24-oxo-24-phenoxytetracos-22-enoic acid.

Molecular Properties

Compound Name24-oxo-24-phenoxytetracos-22-enoic acid
PubChem CID139682772
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name24-oxo-24-phenoxytetracos-22-enoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCCCCCC=CC(=O)Oc1ccccc1
InChIInChI=1S/C30H48O4/c31-29(32)26-22-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23-27-30(33)34-28-24-20-19-21-25-28/h19-21,23-25,27H,1-18,22,26H2,(H,31,32)
InChIKeyNSRJXPRTFNFVNE-UHFFFAOYSA-N
XLogP9.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 59.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl docos-2-enoate
CID 54459055
phenyl (E)-triacont-2-enoate
CID 23321595
50-oxo-50-phenoxypentacontanoic acid
CID 139682644
52-oxo-52-phenoxydopentacontanoic acid
CID 139682709
44-oxo-44-phenoxytetratetracontanoic acid
CID 139683012
59-oxo-59-phenoxynonapentacontanoic acid
CID 139682621
(Z)-undec-2-enedioic acid
CID 59435158
tetradec-6-enedioic acid
CID 151545129
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
9-phenoxynonanoic acid
CID 15887638

Frequently Asked Questions

What is the IUPAC name of 24-oxo-24-phenoxytetracos-22-enoic acid?
The IUPAC name of 24-oxo-24-phenoxytetracos-22-enoic acid (CID 139682772) is 24-oxo-24-phenoxytetracos-22-enoic acid.
What is the SMILES notation for 24-oxo-24-phenoxytetracos-22-enoic acid?
The canonical SMILES for 24-oxo-24-phenoxytetracos-22-enoic acid is O=C(O)CCCCCCCCCCCCCCCCCCCCC=CC(=O)Oc1ccccc1.
What is the InChIKey of 24-oxo-24-phenoxytetracos-22-enoic acid?
The InChIKey is NSRJXPRTFNFVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48O4/c31-29(32)26-22-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-23-27-30(33)34-28-24-20-19-21-25-28/h19-21,23-25,27H,1-18,22,26H2,(H,31,32).
What are the key properties of 24-oxo-24-phenoxytetracos-22-enoic acid?
24-oxo-24-phenoxytetracos-22-enoic acid has a molecular weight of 472.71 g/mol, XLogP of 9.03, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 24-oxo-24-phenoxytetracos-22-enoic acid is sourced from PubChem (CID 139682772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).