2-cyano-2-[1-[3-(2-ethylhexoxy)propyl]-2,6-dimethyl-4-pyridinylidene]acetic acid

C21H32N2O3 — CID 69006397

IUPAC2-cyano-2-[1-[3-(2-ethylhexoxy)propyl]-2,6-dimethyl-4-pyridinylidene]acetic acid
SMILESCCCCC(CC)COCCCN1C(C)=CC(=C(C#N)C(=O)O)C=C1C
InChIInChI=1S/C21H32N2O3/c1-5-7-9-18(6-2)15-26-11-8-10-23-16(3)12-19(13-17(23)4)20(14-22)21(24)25/h12-13,18H,5-11,15H2,1-4H3,(H,24,25)
InChIKeyWQLOYRJUYUDOOU-UHFFFAOYSA-N
MW360.50 g/mol
LogP4.64
Rot. Bonds11

About 2-cyano-2-[1-[3-(2-ethylhexoxy)propyl]-2,6-dimethyl-4-pyridinylidene]acetic acid

2-cyano-2-[1-[3-(2-ethylhexoxy)propyl]-2,6-dimethyl-4-pyridinylidene]acetic acid (PubChem CID 69006397) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-cyano-2-[1-[3-(2-ethylhexoxy)propyl]-2,6-dimethyl-4-pyridinylidene]acetic acid.

Molecular Properties

Compound Name2-cyano-2-[1-[3-(2-ethylhexoxy)propyl]-2,6-dimethyl-4-pyridinylidene]acetic acid
PubChem CID69006397
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name2-cyano-2-[1-[3-(2-ethylhexoxy)propyl]-2,6-dimethyl-4-pyridinylidene]acetic acid
SMILESCCCCC(CC)COCCCN1C(C)=CC(=C(C#N)C(=O)O)C=C1C
InChIInChI=1S/C21H32N2O3/c1-5-7-9-18(6-2)15-26-11-8-10-23-16(3)12-19(13-17(23)4)20(14-22)21(24)25/h12-13,18H,5-11,15H2,1-4H3,(H,24,25)
InChIKeyWQLOYRJUYUDOOU-UHFFFAOYSA-N
XLogP4.64
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

13-[3-(2-ethylhexoxy)propyl]-6-oxa-13-azatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 58971034
2-(2-ethylhexoxy)acetic acid
CID 11651287
[2-[3-(2-ethylhexoxy)propyl]-1,3-dioxo-7-(4-pentylbenzoyl)oxyisoindol-4-yl] 4-pentylbenzoate
CID 147307368
3-(2-ethylhexoxy)propanenitrile
CID 25053
2-ethylhexyl (2E)-2-cyano-2-[(5E)-5-[1-cyano-2-(2-ethylhexoxy)-2-oxoethylidene]anthracen-1-ylidene]acetate
CID 153378262
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
1-[4-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]butoxy]dodecane
CID 129302674
2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631959
2-(2-ethylhexoxymethyl)benzonitrile
CID 43128129
carbonic acid;1-hydroperoxybutane;3-(hydroperoxymethyl)heptane
CID 173419289
2-(2-ethylhexoxy)ethyl 3-methylbenzenecarboperoxoate
CID 173267241
tris[3-(2-ethylhexoxy)propyl]azanium
CID 173204281

Frequently Asked Questions

What is the IUPAC name of 2-cyano-2-[1-[3-(2-ethylhexoxy)propyl]-2,6-dimethyl-4-pyridinylidene]acetic acid?
The IUPAC name of 2-cyano-2-[1-[3-(2-ethylhexoxy)propyl]-2,6-dimethyl-4-pyridinylidene]acetic acid (CID 69006397) is 2-cyano-2-[1-[3-(2-ethylhexoxy)propyl]-2,6-dimethyl-4-pyridinylidene]acetic acid.
What is the SMILES notation for 2-cyano-2-[1-[3-(2-ethylhexoxy)propyl]-2,6-dimethyl-4-pyridinylidene]acetic acid?
The canonical SMILES for 2-cyano-2-[1-[3-(2-ethylhexoxy)propyl]-2,6-dimethyl-4-pyridinylidene]acetic acid is CCCCC(CC)COCCCN1C(C)=CC(=C(C#N)C(=O)O)C=C1C.
What is the InChIKey of 2-cyano-2-[1-[3-(2-ethylhexoxy)propyl]-2,6-dimethyl-4-pyridinylidene]acetic acid?
The InChIKey is WQLOYRJUYUDOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-5-7-9-18(6-2)15-26-11-8-10-23-16(3)12-19(13-17(23)4)20(14-22)21(24)25/h12-13,18H,5-11,15H2,1-4H3,(H,24,25).
What are the key properties of 2-cyano-2-[1-[3-(2-ethylhexoxy)propyl]-2,6-dimethyl-4-pyridinylidene]acetic acid?
2-cyano-2-[1-[3-(2-ethylhexoxy)propyl]-2,6-dimethyl-4-pyridinylidene]acetic acid has a molecular weight of 360.50 g/mol, XLogP of 4.64, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-2-[1-[3-(2-ethylhexoxy)propyl]-2,6-dimethyl-4-pyridinylidene]acetic acid is sourced from PubChem (CID 69006397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).