2-[3-(carboxymethyl)-4-(hydroxymethyl)-2-oxochromen-5-yl]acetic acid

C14H12O7 — CID 170156785

IUPAC2-[3-(carboxymethyl)-4-(hydroxymethyl)-2-oxochromen-5-yl]acetic acid
SMILESO=C(O)Cc1c(CO)c2c(CC(=O)O)cccc2oc1=O
InChIInChI=1S/C14H12O7/c15-6-9-8(5-12(18)19)14(20)21-10-3-1-2-7(13(9)10)4-11(16)17/h1-3,15H,4-6H2,(H,16,17)(H,18,19)
InChIKeyTYENMGHHUXNIEO-UHFFFAOYSA-N
MW292.24 g/mol
LogP0.54
Rot. Bonds5

About 2-[3-(carboxymethyl)-4-(hydroxymethyl)-2-oxochromen-5-yl]acetic acid

2-[3-(carboxymethyl)-4-(hydroxymethyl)-2-oxochromen-5-yl]acetic acid (PubChem CID 170156785) has the molecular formula C14H12O7 and a molecular weight of 292.24 g/mol. Its IUPAC name is 2-[3-(carboxymethyl)-4-(hydroxymethyl)-2-oxochromen-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(carboxymethyl)-4-(hydroxymethyl)-2-oxochromen-5-yl]acetic acid
PubChem CID170156785
Molecular FormulaC14H12O7
Molecular Weight292.24 g/mol
Exact Mass292.06
IUPAC Name2-[3-(carboxymethyl)-4-(hydroxymethyl)-2-oxochromen-5-yl]acetic acid
SMILESO=C(O)Cc1c(CO)c2c(CC(=O)O)cccc2oc1=O
InChIInChI=1S/C14H12O7/c15-6-9-8(5-12(18)19)14(20)21-10-3-1-2-7(13(9)10)4-11(16)17/h1-3,15H,4-6H2,(H,16,17)(H,18,19)
InChIKeyTYENMGHHUXNIEO-UHFFFAOYSA-N
XLogP0.54
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.24
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(carboxymethyl)-4-(hydroxymethyl)-2-oxochromen-5-yl]acetic acid?
The IUPAC name of 2-[3-(carboxymethyl)-4-(hydroxymethyl)-2-oxochromen-5-yl]acetic acid (CID 170156785) is 2-[3-(carboxymethyl)-4-(hydroxymethyl)-2-oxochromen-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(carboxymethyl)-4-(hydroxymethyl)-2-oxochromen-5-yl]acetic acid?
The canonical SMILES for 2-[3-(carboxymethyl)-4-(hydroxymethyl)-2-oxochromen-5-yl]acetic acid is O=C(O)Cc1c(CO)c2c(CC(=O)O)cccc2oc1=O.
What is the InChIKey of 2-[3-(carboxymethyl)-4-(hydroxymethyl)-2-oxochromen-5-yl]acetic acid?
The InChIKey is TYENMGHHUXNIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O7/c15-6-9-8(5-12(18)19)14(20)21-10-3-1-2-7(13(9)10)4-11(16)17/h1-3,15H,4-6H2,(H,16,17)(H,18,19).
What are the key properties of 2-[3-(carboxymethyl)-4-(hydroxymethyl)-2-oxochromen-5-yl]acetic acid?
2-[3-(carboxymethyl)-4-(hydroxymethyl)-2-oxochromen-5-yl]acetic acid has a molecular weight of 292.24 g/mol, XLogP of 0.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(carboxymethyl)-4-(hydroxymethyl)-2-oxochromen-5-yl]acetic acid is sourced from PubChem (CID 170156785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).