2-[4-hydroxy-2-oxo-3-[(Z)-prop-1-enoxy]chromen-5-yl]oxyacetic acid

C14H12O7 — CID 87968416

IUPAC2-[4-hydroxy-2-oxo-3-[(Z)-prop-1-enoxy]chromen-5-yl]oxyacetic acid
SMILESC/C=C\Oc1c(O)c2c(OCC(=O)O)cccc2oc1=O
InChIInChI=1S/C14H12O7/c1-2-6-19-13-12(17)11-8(20-7-10(15)16)4-3-5-9(11)21-14(13)18/h2-6,17H,7H2,1H3,(H,15,16)/b6-2-
InChIKeyVXQRKMWKOIMAGA-KXFIGUGUSA-N
MW292.24 g/mol
LogP1.87
Rot. Bonds5

About 2-[4-hydroxy-2-oxo-3-[(Z)-prop-1-enoxy]chromen-5-yl]oxyacetic acid

2-[4-hydroxy-2-oxo-3-[(Z)-prop-1-enoxy]chromen-5-yl]oxyacetic acid (PubChem CID 87968416) has the molecular formula C14H12O7 and a molecular weight of 292.24 g/mol. Its IUPAC name is 2-[4-hydroxy-2-oxo-3-[(Z)-prop-1-enoxy]chromen-5-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-2-oxo-3-[(Z)-prop-1-enoxy]chromen-5-yl]oxyacetic acid
PubChem CID87968416
Molecular FormulaC14H12O7
Molecular Weight292.24 g/mol
Exact Mass292.06
IUPAC Name2-[4-hydroxy-2-oxo-3-[(Z)-prop-1-enoxy]chromen-5-yl]oxyacetic acid
SMILESC/C=C\Oc1c(O)c2c(OCC(=O)O)cccc2oc1=O
InChIInChI=1S/C14H12O7/c1-2-6-19-13-12(17)11-8(20-7-10(15)16)4-3-5-9(11)21-14(13)18/h2-6,17H,7H2,1H3,(H,15,16)/b6-2-
InChIKeyVXQRKMWKOIMAGA-KXFIGUGUSA-N
XLogP1.87
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-2-oxo-3-[(Z)-prop-1-enoxy]chromen-5-yl]oxyacetic acid?
The IUPAC name of 2-[4-hydroxy-2-oxo-3-[(Z)-prop-1-enoxy]chromen-5-yl]oxyacetic acid (CID 87968416) is 2-[4-hydroxy-2-oxo-3-[(Z)-prop-1-enoxy]chromen-5-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-hydroxy-2-oxo-3-[(Z)-prop-1-enoxy]chromen-5-yl]oxyacetic acid?
The canonical SMILES for 2-[4-hydroxy-2-oxo-3-[(Z)-prop-1-enoxy]chromen-5-yl]oxyacetic acid is C/C=C\Oc1c(O)c2c(OCC(=O)O)cccc2oc1=O.
What is the InChIKey of 2-[4-hydroxy-2-oxo-3-[(Z)-prop-1-enoxy]chromen-5-yl]oxyacetic acid?
The InChIKey is VXQRKMWKOIMAGA-KXFIGUGUSA-N. The full InChI is InChI=1S/C14H12O7/c1-2-6-19-13-12(17)11-8(20-7-10(15)16)4-3-5-9(11)21-14(13)18/h2-6,17H,7H2,1H3,(H,15,16)/b6-2-.
What are the key properties of 2-[4-hydroxy-2-oxo-3-[(Z)-prop-1-enoxy]chromen-5-yl]oxyacetic acid?
2-[4-hydroxy-2-oxo-3-[(Z)-prop-1-enoxy]chromen-5-yl]oxyacetic acid has a molecular weight of 292.24 g/mol, XLogP of 1.87, 5 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-[(Z)-prop-1-enoxy]chromen-5-yl]oxyacetic acid is sourced from PubChem (CID 87968416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).