4-(11-amino-11-oxoundecoxy)benzoic acid

C18H27NO4 — CID 141366511

IUPAC4-(11-amino-11-oxoundecoxy)benzoic acid
SMILESNC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H27NO4/c19-17(20)9-7-5-3-1-2-4-6-8-14-23-16-12-10-15(11-13-16)18(21)22/h10-13H,1-9,14H2,(H2,19,20)(H,21,22)
InChIKeyWYWISODTDDHIBF-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.76
Rot. Bonds13

About 4-(11-amino-11-oxoundecoxy)benzoic acid

4-(11-amino-11-oxoundecoxy)benzoic acid (PubChem CID 141366511) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 4-(11-amino-11-oxoundecoxy)benzoic acid.

Molecular Properties

Compound Name4-(11-amino-11-oxoundecoxy)benzoic acid
PubChem CID141366511
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name4-(11-amino-11-oxoundecoxy)benzoic acid
SMILESNC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H27NO4/c19-17(20)9-7-5-3-1-2-4-6-8-14-23-16-12-10-15(11-13-16)18(21)22/h10-13H,1-9,14H2,(H2,19,20)(H,21,22)
InChIKeyWYWISODTDDHIBF-UHFFFAOYSA-N
XLogP3.76
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(11-amino-11-oxoundecoxy)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(7-carboxyheptoxy)benzoic acid
CID 54128004
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-(8-methyl-6,7-dioxonon-8-enoxy)benzoic acid
CID 67746583
4-(9-oxo-9-phenoxynonoxy)benzoic acid
CID 168826259
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
ethane;4-octoxybenzoic acid
CID 144740890
4-(16-oxohexadecoxy)benzoic acid
CID 87286293
4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid
CID 86092221
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
4-[12-oxo-12-(2-oxoethylamino)dodecoxy]benzoic acid
CID 123519248
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710

Frequently Asked Questions

What is the IUPAC name of 4-(11-amino-11-oxoundecoxy)benzoic acid?
The IUPAC name of 4-(11-amino-11-oxoundecoxy)benzoic acid (CID 141366511) is 4-(11-amino-11-oxoundecoxy)benzoic acid.
What is the SMILES notation for 4-(11-amino-11-oxoundecoxy)benzoic acid?
The canonical SMILES for 4-(11-amino-11-oxoundecoxy)benzoic acid is NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(11-amino-11-oxoundecoxy)benzoic acid?
The InChIKey is WYWISODTDDHIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c19-17(20)9-7-5-3-1-2-4-6-8-14-23-16-12-10-15(11-13-16)18(21)22/h10-13H,1-9,14H2,(H2,19,20)(H,21,22).
What are the key properties of 4-(11-amino-11-oxoundecoxy)benzoic acid?
4-(11-amino-11-oxoundecoxy)benzoic acid has a molecular weight of 321.42 g/mol, XLogP of 3.76, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(11-amino-11-oxoundecoxy)benzoic acid is sourced from PubChem (CID 141366511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).