2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid

C19H22O7 — CID 54697059

IUPAC2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid
SMILESCCCCCC/C=C/Oc1c(O)c2c(OCC(=O)O)cccc2oc1=O
InChIInChI=1S/C19H22O7/c1-2-3-4-5-6-7-11-24-18-17(22)16-13(25-12-15(20)21)9-8-10-14(16)26-19(18)23/h7-11,22H,2-6,12H2,1H3,(H,20,21)/b11-7+
InChIKeyHCPWTPIDZDWXER-YRNVUSSQSA-N
MW362.38 g/mol
LogP3.82
Rot. Bonds10

About 2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid

2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid (PubChem CID 54697059) has the molecular formula C19H22O7 and a molecular weight of 362.38 g/mol. Its IUPAC name is 2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid
PubChem CID54697059
Molecular FormulaC19H22O7
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC Name2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid
SMILESCCCCCC/C=C/Oc1c(O)c2c(OCC(=O)O)cccc2oc1=O
InChIInChI=1S/C19H22O7/c1-2-3-4-5-6-7-11-24-18-17(22)16-13(25-12-15(20)21)9-8-10-14(16)26-19(18)23/h7-11,22H,2-6,12H2,1H3,(H,20,21)/b11-7+
InChIKeyHCPWTPIDZDWXER-YRNVUSSQSA-N
XLogP3.82
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 53.82
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

4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one
CID 54696925
2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid
CID 54696789
2-[4-hydroxy-2-oxo-3-[(Z)-prop-1-enoxy]chromen-5-yl]oxyacetic acid
CID 87968416
2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid
CID 54696690
8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one
CID 54696765
3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one
CID 54696663
4,5-didecoxy-3-hydroxychromen-2-one
CID 19929140
5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one
CID 54696723
7-ethoxy-3-hex-1-enoxy-4-hydroxychromen-2-one
CID 54730071
5-(3,4-dihydroxybutoxy)-4-hydroxy-3-oct-1-enylchromen-2-one
CID 174466522
8-(2,3-dihydroxypropoxy)-3-[(E)-hex-1-enoxy]-4-hydroxychromen-2-one
CID 54697040
(3,5-didecoxy-2-oxochromen-4-yl) acetate
CID 19929452

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid?
The IUPAC name of 2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid (CID 54697059) is 2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid?
The canonical SMILES for 2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid is CCCCCC/C=C/Oc1c(O)c2c(OCC(=O)O)cccc2oc1=O.
What is the InChIKey of 2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid?
The InChIKey is HCPWTPIDZDWXER-YRNVUSSQSA-N. The full InChI is InChI=1S/C19H22O7/c1-2-3-4-5-6-7-11-24-18-17(22)16-13(25-12-15(20)21)9-8-10-14(16)26-19(18)23/h7-11,22H,2-6,12H2,1H3,(H,20,21)/b11-7+.
What are the key properties of 2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid?
2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid has a molecular weight of 362.38 g/mol, XLogP of 3.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid is sourced from PubChem (CID 54697059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).