13-(nonylamino)-4-oxotridec-2-enoic acid

C22H41NO3 — CID 140957644

IUPAC13-(nonylamino)-4-oxotridec-2-enoic acid
SMILESCCCCCCCCCNCCCCCCCCCC(=O)C=CC(=O)O
InChIInChI=1S/C22H41NO3/c1-2-3-4-5-8-11-14-19-23-20-15-12-9-6-7-10-13-16-21(24)17-18-22(25)26/h17-18,23H,2-16,19-20H2,1H3,(H,25,26)
InChIKeyDRTWLDSSQJMJIX-UHFFFAOYSA-N
MW367.57 g/mol
LogP5.66
Rot. Bonds20

About 13-(nonylamino)-4-oxotridec-2-enoic acid

13-(nonylamino)-4-oxotridec-2-enoic acid (PubChem CID 140957644) has the molecular formula C22H41NO3 and a molecular weight of 367.57 g/mol. Its IUPAC name is 13-(nonylamino)-4-oxotridec-2-enoic acid.

Molecular Properties

Compound Name13-(nonylamino)-4-oxotridec-2-enoic acid
PubChem CID140957644
Molecular FormulaC22H41NO3
Molecular Weight367.57 g/mol
Exact Mass367.31
IUPAC Name13-(nonylamino)-4-oxotridec-2-enoic acid
SMILESCCCCCCCCCNCCCCCCCCCC(=O)C=CC(=O)O
InChIInChI=1S/C22H41NO3/c1-2-3-4-5-8-11-14-19-23-20-15-12-9-6-7-10-13-16-21(24)17-18-22(25)26/h17-18,23H,2-16,19-20H2,1H3,(H,25,26)
InChIKeyDRTWLDSSQJMJIX-UHFFFAOYSA-N
XLogP5.66
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.57
LogP ≤ 55.66
H-Bond Donors ≤ 52
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'}

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Related Compounds

6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
12-(pentylamino)dodecanoic acid
CID 57245176
decanedioic acid;N-hexylhexan-1-amine
CID 88745136
13-(hexylamino)tridecanoic acid
CID 21488721
5-(nonylamino)pentanoic acid
CID 134497749
18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
CID 151140565
carbonic acid;N-hexylhexan-1-amine
CID 174995198
but-2-enedioic acid;undecane
CID 157202832
7-(nonylamino)heptanoic acid;hydrobromide
CID 71399860
(Z)-but-2-enedioic acid;docosanoic acid
CID 175696241
(Z)-but-2-enedioic acid;hexadecanoic acid
CID 160962830

Frequently Asked Questions

What is the IUPAC name of 13-(nonylamino)-4-oxotridec-2-enoic acid?
The IUPAC name of 13-(nonylamino)-4-oxotridec-2-enoic acid (CID 140957644) is 13-(nonylamino)-4-oxotridec-2-enoic acid.
What is the SMILES notation for 13-(nonylamino)-4-oxotridec-2-enoic acid?
The canonical SMILES for 13-(nonylamino)-4-oxotridec-2-enoic acid is CCCCCCCCCNCCCCCCCCCC(=O)C=CC(=O)O.
What is the InChIKey of 13-(nonylamino)-4-oxotridec-2-enoic acid?
The InChIKey is DRTWLDSSQJMJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO3/c1-2-3-4-5-8-11-14-19-23-20-15-12-9-6-7-10-13-16-21(24)17-18-22(25)26/h17-18,23H,2-16,19-20H2,1H3,(H,25,26).
What are the key properties of 13-(nonylamino)-4-oxotridec-2-enoic acid?
13-(nonylamino)-4-oxotridec-2-enoic acid has a molecular weight of 367.57 g/mol, XLogP of 5.66, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(nonylamino)-4-oxotridec-2-enoic acid is sourced from PubChem (CID 140957644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).