ethyl propanoate;3-hydroxyxanthen-9-one

C18H18O5 — CID 174285230

IUPACethyl propanoate;3-hydroxyxanthen-9-one
SMILESCCOC(=O)CC.O=c1c2ccccc2oc2cc(O)ccc12
InChIInChI=1S/C13H8O3.C5H10O2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15;1-3-5(6)7-4-2/h1-7,14H;3-4H2,1-2H3
InChIKeyBUCLMMHETXPEAD-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.61
Rot. Bonds2

About ethyl propanoate;3-hydroxyxanthen-9-one

ethyl propanoate;3-hydroxyxanthen-9-one (PubChem CID 174285230) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is ethyl propanoate;3-hydroxyxanthen-9-one.

Molecular Properties

Compound Nameethyl propanoate;3-hydroxyxanthen-9-one
PubChem CID174285230
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Nameethyl propanoate;3-hydroxyxanthen-9-one
SMILESCCOC(=O)CC.O=c1c2ccccc2oc2cc(O)ccc12
InChIInChI=1S/C13H8O3.C5H10O2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15;1-3-5(6)7-4-2/h1-7,14H;3-4H2,1-2H3
InChIKeyBUCLMMHETXPEAD-UHFFFAOYSA-N
XLogP3.61
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propane;xanthen-9-one
CID 90876458
3-[2-(4-hydroxyphenyl)ethenyl]xanthen-9-one
CID 174928168
ethyl 7-hydroxy-4-oxochromene-2-carboxylate
CID 5376802
ethyl 7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromene-2-carboxylate
CID 15486887
ethyl 3-(2,7-dimethyl-4-oxochromen-3-yl)propanoate;ethyl 3-(7-hydroxy-2-methyl-4-oxochromen-3-yl)propanoate;methane
CID 159885539
8-hydroxybenzo[b]xanthen-12-one
CID 135167525
ethyl 9-oxoxanthene-1-carboxylate
CID 174406406
ethyl 4-(dimethylamino)benzoate;xanthen-9-one
CID 67481902
2,3-bis(4-hydroxyphenyl)xanthen-9-one
CID 52942637
3-but-1-enylxanthen-9-one
CID 174636997
ethyl 3,12-dioxopyrano[3,2-a]xanthene-2-carboxylate
CID 102107921
2-ethoxyxanthen-9-one
CID 14150405

Frequently Asked Questions

What is the IUPAC name of ethyl propanoate;3-hydroxyxanthen-9-one?
The IUPAC name of ethyl propanoate;3-hydroxyxanthen-9-one (CID 174285230) is ethyl propanoate;3-hydroxyxanthen-9-one.
What is the SMILES notation for ethyl propanoate;3-hydroxyxanthen-9-one?
The canonical SMILES for ethyl propanoate;3-hydroxyxanthen-9-one is CCOC(=O)CC.O=c1c2ccccc2oc2cc(O)ccc12.
What is the InChIKey of ethyl propanoate;3-hydroxyxanthen-9-one?
The InChIKey is BUCLMMHETXPEAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8O3.C5H10O2/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15;1-3-5(6)7-4-2/h1-7,14H;3-4H2,1-2H3.
What are the key properties of ethyl propanoate;3-hydroxyxanthen-9-one?
ethyl propanoate;3-hydroxyxanthen-9-one has a molecular weight of 314.34 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl propanoate;3-hydroxyxanthen-9-one is sourced from PubChem (CID 174285230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).