2-[4-[cyano(4-hydroxynonyl)amino]butoxy]acetic acid

C16H30N2O4 — CID 88835857

IUPAC2-[4-[cyano(4-hydroxynonyl)amino]butoxy]acetic acid
SMILESCCCCCC(O)CCCN(C#N)CCCCOCC(=O)O
InChIInChI=1S/C16H30N2O4/c1-2-3-4-8-15(19)9-7-11-18(14-17)10-5-6-12-22-13-16(20)21/h15,19H,2-13H2,1H3,(H,20,21)
InChIKeyGTPUCAZXHDTEPO-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.37
Rot. Bonds15

About 2-[4-[cyano(4-hydroxynonyl)amino]butoxy]acetic acid

2-[4-[cyano(4-hydroxynonyl)amino]butoxy]acetic acid (PubChem CID 88835857) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[4-[cyano(4-hydroxynonyl)amino]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[cyano(4-hydroxynonyl)amino]butoxy]acetic acid
PubChem CID88835857
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name2-[4-[cyano(4-hydroxynonyl)amino]butoxy]acetic acid
SMILESCCCCCC(O)CCCN(C#N)CCCCOCC(=O)O
InChIInChI=1S/C16H30N2O4/c1-2-3-4-8-15(19)9-7-11-18(14-17)10-5-6-12-22-13-16(20)21/h15,19H,2-13H2,1H3,(H,20,21)
InChIKeyGTPUCAZXHDTEPO-UHFFFAOYSA-N
XLogP2.37
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

7-[cyano-[(4S)-4-hydroxynonyl]amino]heptanoic acid
CID 129388704
2-pentadecoxyacetic acid
CID 19866534
2-nonadecoxyacetic acid
CID 91373626
2-octadecoxyacetic acid
CID 4147678
18-(12-hydroxyoctadecoxy)octadecanoic acid
CID 121473917
2-(3-pentoxypropoxy)acetic acid
CID 87690059
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716151
sodium;2-decoxyacetic acid;hydride
CID 173154900
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 175716129
2-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 58975663
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 101104501
sodium;2-dodecoxyacetic acid;hydride
CID 173155180

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyano(4-hydroxynonyl)amino]butoxy]acetic acid?
The IUPAC name of 2-[4-[cyano(4-hydroxynonyl)amino]butoxy]acetic acid (CID 88835857) is 2-[4-[cyano(4-hydroxynonyl)amino]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[cyano(4-hydroxynonyl)amino]butoxy]acetic acid?
The canonical SMILES for 2-[4-[cyano(4-hydroxynonyl)amino]butoxy]acetic acid is CCCCCC(O)CCCN(C#N)CCCCOCC(=O)O.
What is the InChIKey of 2-[4-[cyano(4-hydroxynonyl)amino]butoxy]acetic acid?
The InChIKey is GTPUCAZXHDTEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-2-3-4-8-15(19)9-7-11-18(14-17)10-5-6-12-22-13-16(20)21/h15,19H,2-13H2,1H3,(H,20,21).
What are the key properties of 2-[4-[cyano(4-hydroxynonyl)amino]butoxy]acetic acid?
2-[4-[cyano(4-hydroxynonyl)amino]butoxy]acetic acid has a molecular weight of 314.43 g/mol, XLogP of 2.37, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyano(4-hydroxynonyl)amino]butoxy]acetic acid is sourced from PubChem (CID 88835857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).