2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid

C21H26O7 — CID 54696690

IUPAC2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid
SMILESCCCCCCCC/C=C/Oc1c(O)c2cc(OCC(=O)O)ccc2oc1=O
InChIInChI=1S/C21H26O7/c1-2-3-4-5-6-7-8-9-12-26-20-19(24)16-13-15(27-14-18(22)23)10-11-17(16)28-21(20)25/h9-13,24H,2-8,14H2,1H3,(H,22,23)/b12-9+
InChIKeyOTBSZZYQCVVJCU-FMIVXFBMSA-N
MW390.43 g/mol
LogP4.61
Rot. Bonds12

About 2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid

2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid (PubChem CID 54696690) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is 2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid
PubChem CID54696690
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid
SMILESCCCCCCCC/C=C/Oc1c(O)c2cc(OCC(=O)O)ccc2oc1=O
InChIInChI=1S/C21H26O7/c1-2-3-4-5-6-7-8-9-12-26-20-19(24)16-13-15(27-14-18(22)23)10-11-17(16)28-21(20)25/h9-13,24H,2-8,14H2,1H3,(H,22,23)/b12-9+
InChIKeyOTBSZZYQCVVJCU-FMIVXFBMSA-N
XLogP4.61
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid
CID 54696667
2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid
CID 54697059
7-ethoxy-3-hex-1-enoxy-4-hydroxychromen-2-one
CID 54730071
(6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54690561
4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one
CID 174454221
4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one
CID 54696925
3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid
CID 54696897
3-hex-1-enyl-4-hydroxy-6-(4-hydroxybutoxy)chromen-2-one
CID 174454232
6-decoxy-3-hydroxy-4-methoxychromen-2-one
CID 19929351
2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid
CID 87969106
2-[4-hydroxy-3-(3-methylbut-2-enoxy)-2-oxochromen-7-yl]oxyacetic acid
CID 54696733
8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one
CID 54696765

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid?
The IUPAC name of 2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid (CID 54696690) is 2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid?
The canonical SMILES for 2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid is CCCCCCCC/C=C/Oc1c(O)c2cc(OCC(=O)O)ccc2oc1=O.
What is the InChIKey of 2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid?
The InChIKey is OTBSZZYQCVVJCU-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H26O7/c1-2-3-4-5-6-7-8-9-12-26-20-19(24)16-13-15(27-14-18(22)23)10-11-17(16)28-21(20)25/h9-13,24H,2-8,14H2,1H3,(H,22,23)/b12-9+.
What are the key properties of 2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid?
2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid has a molecular weight of 390.43 g/mol, XLogP of 4.61, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid is sourced from PubChem (CID 54696690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).