3-[[2-(2-methylnon-1-enyl)-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid

C22H32O4 — CID 66750324

IUPAC3-[[2-(2-methylnon-1-enyl)-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid
SMILESCCCCCCCC(C)=CC1CCc2cc(OCCC(=O)O)ccc2O1
InChIInChI=1S/C22H32O4/c1-3-4-5-6-7-8-17(2)15-20-10-9-18-16-19(11-12-21(18)26-20)25-14-13-22(23)24/h11-12,15-16,20H,3-10,13-14H2,1-2H3,(H,23,24)
InChIKeyYTBAXMOAWVKTJS-UHFFFAOYSA-N
MW360.49 g/mol
LogP5.54
Rot. Bonds11

About 3-[[2-(2-methylnon-1-enyl)-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid

3-[[2-(2-methylnon-1-enyl)-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid (PubChem CID 66750324) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 3-[[2-(2-methylnon-1-enyl)-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2-methylnon-1-enyl)-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid
PubChem CID66750324
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name3-[[2-(2-methylnon-1-enyl)-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid
SMILESCCCCCCCC(C)=CC1CCc2cc(OCCC(=O)O)ccc2O1
InChIInChI=1S/C22H32O4/c1-3-4-5-6-7-8-17(2)15-20-10-9-18-16-19(11-12-21(18)26-20)25-14-13-22(23)24/h11-12,15-16,20H,3-10,13-14H2,1-2H3,(H,23,24)
InChIKeyYTBAXMOAWVKTJS-UHFFFAOYSA-N
XLogP5.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-decan-2-yl-3,4-dihydro-2H-chromen-6-yl)oxy]propanoic acid
CID 66749694
7-[(2-methyl-2-nonyl-3,4-dihydrochromen-6-yl)oxy]heptanoic acid
CID 59545007
4-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]butanoic acid
CID 75274364
5-octoxy-2,3-dihydro-1H-inden-1-ol
CID 107684624
[4-(4-dodecoxyphenyl)phenyl] (2S)-2-heptyl-3,4-dihydro-2H-chromene-6-carboxylate
CID 10326437
2-[(2-methyl-2-non-1-enyl-3,4-dihydrochromen-6-yl)oxy]acetic acid
CID 66749957
8-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]octanoic acid
CID 66752714
5-[[2-(8-cyanooct-1-enyl)-2-methyl-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
CID 66752084
3-[4-[(4-butoxyphenyl)diazenyl]phenoxy]propanoic acid
CID 177145662
2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-3,4-dihydro-2H-chromen-2-yl]acetic acid
CID 14329727
4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid
CID 59941134
(2-decanoyloxy-4-nonoxyphenyl) decanoate
CID 140675613

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methylnon-1-enyl)-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid?
The IUPAC name of 3-[[2-(2-methylnon-1-enyl)-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid (CID 66750324) is 3-[[2-(2-methylnon-1-enyl)-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid.
What is the SMILES notation for 3-[[2-(2-methylnon-1-enyl)-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid?
The canonical SMILES for 3-[[2-(2-methylnon-1-enyl)-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid is CCCCCCCC(C)=CC1CCc2cc(OCCC(=O)O)ccc2O1.
What is the InChIKey of 3-[[2-(2-methylnon-1-enyl)-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid?
The InChIKey is YTBAXMOAWVKTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O4/c1-3-4-5-6-7-8-17(2)15-20-10-9-18-16-19(11-12-21(18)26-20)25-14-13-22(23)24/h11-12,15-16,20H,3-10,13-14H2,1-2H3,(H,23,24).
What are the key properties of 3-[[2-(2-methylnon-1-enyl)-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid?
3-[[2-(2-methylnon-1-enyl)-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid has a molecular weight of 360.49 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methylnon-1-enyl)-3,4-dihydro-2H-chromen-6-yl]oxy]propanoic acid is sourced from PubChem (CID 66750324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).