2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid

C18H22O7 — CID 54696789

IUPAC2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid
SMILESCCCCCCCOc1c(O)c2c(OCC(=O)O)cccc2oc1=O
InChIInChI=1S/C18H22O7/c1-2-3-4-5-6-10-23-17-16(21)15-12(24-11-14(19)20)8-7-9-13(15)25-18(17)22/h7-9,21H,2-6,10-11H2,1H3,(H,19,20)
InChIKeyBJWWNHDWLAGIEW-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.31
Rot. Bonds10

About 2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid

2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid (PubChem CID 54696789) has the molecular formula C18H22O7 and a molecular weight of 350.37 g/mol. Its IUPAC name is 2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid
PubChem CID54696789
Molecular FormulaC18H22O7
Molecular Weight350.37 g/mol
Exact Mass350.14
IUPAC Name2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid
SMILESCCCCCCCOc1c(O)c2c(OCC(=O)O)cccc2oc1=O
InChIInChI=1S/C18H22O7/c1-2-3-4-5-6-10-23-17-16(21)15-12(24-11-14(19)20)8-7-9-13(15)25-18(17)22/h7-9,21H,2-6,10-11H2,1H3,(H,19,20)
InChIKeyBJWWNHDWLAGIEW-UHFFFAOYSA-N
XLogP3.31
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid
CID 54697059
5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one
CID 54696723
3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one
CID 54696663
4,5-didecoxy-3-hydroxychromen-2-one
CID 19929140
2-[4-hydroxy-2-oxo-3-[(Z)-prop-1-enoxy]chromen-5-yl]oxyacetic acid
CID 87968416
(3,5-didecoxy-2-oxochromen-4-yl) acetate
CID 19929452
2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid
CID 54696667
4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one
CID 54696925
3-butoxy-5-[2-(1,3-dioxolan-4-yl)-2-methylpropoxy]-4-hydroxychromen-2-one
CID 87968008
6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid
CID 174426552
[4-decoxy-5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-3-yl] acetate
CID 19929711
[3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
CID 19928955

Frequently Asked Questions

What is the IUPAC name of 2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid?
The IUPAC name of 2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid (CID 54696789) is 2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid.
What is the SMILES notation for 2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid?
The canonical SMILES for 2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid is CCCCCCCOc1c(O)c2c(OCC(=O)O)cccc2oc1=O.
What is the InChIKey of 2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid?
The InChIKey is BJWWNHDWLAGIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O7/c1-2-3-4-5-6-10-23-17-16(21)15-12(24-11-14(19)20)8-7-9-13(15)25-18(17)22/h7-9,21H,2-6,10-11H2,1H3,(H,19,20).
What are the key properties of 2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid?
2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid has a molecular weight of 350.37 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid is sourced from PubChem (CID 54696789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).