2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid

C16H18O7 — CID 54696667

IUPAC2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid
SMILESCCCCCOc1c(O)c2cc(OCC(=O)O)ccc2oc1=O
InChIInChI=1S/C16H18O7/c1-2-3-4-7-21-15-14(19)11-8-10(22-9-13(17)18)5-6-12(11)23-16(15)20/h5-6,8,19H,2-4,7,9H2,1H3,(H,17,18)
InChIKeyHIFWAXOYOCGFPY-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.53
Rot. Bonds8

About 2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid

2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid (PubChem CID 54696667) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid
PubChem CID54696667
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid
SMILESCCCCCOc1c(O)c2cc(OCC(=O)O)ccc2oc1=O
InChIInChI=1S/C16H18O7/c1-2-3-4-7-21-15-14(19)11-8-10(22-9-13(17)18)5-6-12(11)23-16(15)20/h5-6,8,19H,2-4,7,9H2,1H3,(H,17,18)
InChIKeyHIFWAXOYOCGFPY-UHFFFAOYSA-N
XLogP2.53
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.53
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-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid
CID 54696690
4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one
CID 174454221
(6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54690561
3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid
CID 54696897
2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid
CID 54696789
3-hexoxy-4-hydroxy-7-methoxychromen-2-one
CID 54694152
6-decoxy-3-hydroxy-4-methoxychromen-2-one
CID 19929351
2-hydroxyethyl 3-hexoxy-4-hydroxy-2-oxochromene-6-carboxylate
CID 174466497
3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate
CID 54694186
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
4-hydroxy-6-(3-hydroxypropoxy)-3-(2-methylpentoxy)chromen-2-one
CID 54697002

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid?
The IUPAC name of 2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid (CID 54696667) is 2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid.
What is the SMILES notation for 2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid?
The canonical SMILES for 2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid is CCCCCOc1c(O)c2cc(OCC(=O)O)ccc2oc1=O.
What is the InChIKey of 2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid?
The InChIKey is HIFWAXOYOCGFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-2-3-4-7-21-15-14(19)11-8-10(22-9-13(17)18)5-6-12(11)23-16(15)20/h5-6,8,19H,2-4,7,9H2,1H3,(H,17,18).
What are the key properties of 2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid?
2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid has a molecular weight of 322.31 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid is sourced from PubChem (CID 54696667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).