4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid

C21H31NO5 — CID 123519248

IUPAC4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid
SMILESO=CCNC(=O)CCCCCCCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H31NO5/c23-16-15-22-20(24)10-8-6-4-2-1-3-5-7-9-17-27-19-13-11-18(12-14-19)21(25)26/h11-14,16H,1-10,15,17H2,(H,22,24)(H,25,26)
InChIKeyGVILRGDNCOKYOP-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.98
Rot. Bonds16

About 4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid

4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid (PubChem CID 123519248) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid.

Molecular Properties

Compound Name4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid
PubChem CID123519248
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Name4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid
SMILESO=CCNC(=O)CCCCCCCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H31NO5/c23-16-15-22-20(24)10-8-6-4-2-1-3-5-7-9-17-27-19-13-11-18(12-14-19)21(25)26/h11-14,16H,1-10,15,17H2,(H,22,24)(H,25,26)
InChIKeyGVILRGDNCOKYOP-UHFFFAOYSA-N
XLogP3.98
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 87286293
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
4-[10-oxo-10-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]decoxy]benzoic acid
CID 173136767
4-(11-amino-11-oxoundecoxy)benzoic acid
CID 141366511
4-(4-formyloxybutoxy)benzoic acid
CID 143677137
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
4-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 62325269
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
benzene-1,4-diol;bis(4-(5-oxohept-6-enoxy)benzoic acid)
CID 66810622
4-[10-[[4-[2-[2-[2-[2-[2-[2-(butylamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 123854899
4-(9-oxo-9-phenoxynonoxy)benzoic acid
CID 168826259
4-(3-hydroxypropoxy)benzoic acid
CID 13423286

Frequently Asked Questions

What is the IUPAC name of 4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid?
The IUPAC name of 4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid (CID 123519248) is 4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid.
What is the SMILES notation for 4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid?
The canonical SMILES for 4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid is O=CCNC(=O)CCCCCCCCCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid?
The InChIKey is GVILRGDNCOKYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5/c23-16-15-22-20(24)10-8-6-4-2-1-3-5-7-9-17-27-19-13-11-18(12-14-19)21(25)26/h11-14,16H,1-10,15,17H2,(H,22,24)(H,25,26).
What are the key properties of 4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid?
4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid has a molecular weight of 377.48 g/mol, XLogP of 3.98, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid is sourced from PubChem (CID 123519248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).