(Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid

C16H10O5 — CID 92523824

IUPAC(Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid
SMILESO=C(O)/C=C\c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C16H10O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-8,17H,(H,19,20)/b6-5-
InChIKeyGKEOQSRVZYLDTJ-WAYWQWQTSA-N
MW282.25 g/mol
LogP2.70
Rot. Bonds2

About (Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid

(Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid (PubChem CID 92523824) has the molecular formula C16H10O5 and a molecular weight of 282.25 g/mol. Its IUPAC name is (Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid
PubChem CID92523824
Molecular FormulaC16H10O5
Molecular Weight282.25 g/mol
Exact Mass282.05
IUPAC Name(Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid
SMILESO=C(O)/C=C\c1c2ccc(=O)cc-2oc2cc(O)ccc12
InChIInChI=1S/C16H10O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-8,17H,(H,19,20)/b6-5-
InChIKeyGKEOQSRVZYLDTJ-WAYWQWQTSA-N
XLogP2.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-9-phenylxanthen-3-one
CID 2818392
9-tert-butyl-6-hydroxyxanthen-3-one
CID 59334151
(E)-3-(3-hydroxy-6-methylidenexanthen-9-yl)prop-2-enoic acid;3-(3-hydroxy-6-oxoxanthen-9-yl)propanoic acid
CID 161358558
(2E,3Z)-2-ethylidene-3-(3-hydroxy-6-oxoxanthen-9-yl)hexa-3,5-dienoic acid
CID 134533555
4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid
CID 20793710
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
ethane;2-(3-hydroxy-6-oxoxanthen-9-yl)-6-methylbenzoic acid
CID 167443987
9-(2-acetyl-4-methylphenyl)-6-hydroxyxanthen-3-one
CID 142916259
cesium 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 162459831
2-(3-hydroxy-6-oxoxanthen-9-yl)terephthalaldehyde
CID 177034301
carbon dioxide;6-hydroxy-9-(4-methylphenyl)xanthen-3-one
CID 160590313
9-(2,4-dimethylphenyl)-6-hydroxyxanthen-3-one;ethane
CID 144831515

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid (CID 92523824) is (Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid is O=C(O)/C=C\c1c2ccc(=O)cc-2oc2cc(O)ccc12.
What is the InChIKey of (Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid?
The InChIKey is GKEOQSRVZYLDTJ-WAYWQWQTSA-N. The full InChI is InChI=1S/C16H10O5/c17-9-1-3-12-11(5-6-16(19)20)13-4-2-10(18)8-15(13)21-14(12)7-9/h1-8,17H,(H,19,20)/b6-5-.
What are the key properties of (Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid?
(Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid has a molecular weight of 282.25 g/mol, XLogP of 2.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-hydroxy-6-oxoxanthen-9-yl)prop-2-enoic acid is sourced from PubChem (CID 92523824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).