ethyl 5-hydroxy-4,4,7-trimethyl-2-oxo-3H-chromene-3-carboxylate

C15H18O5 — CID 172622017

IUPACethyl 5-hydroxy-4,4,7-trimethyl-2-oxo-3H-chromene-3-carboxylate
SMILESCCOC(=O)C1C(=O)Oc2cc(C)cc(O)c2C1(C)C
InChIInChI=1S/C15H18O5/c1-5-19-13(17)12-14(18)20-10-7-8(2)6-9(16)11(10)15(12,3)4/h6-7,12,16H,5H2,1-4H3
InChIKeyRNFIIULBACKISJ-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.08
Rot. Bonds2

About ethyl 5-hydroxy-4,4,7-trimethyl-2-oxo-3H-chromene-3-carboxylate

ethyl 5-hydroxy-4,4,7-trimethyl-2-oxo-3H-chromene-3-carboxylate (PubChem CID 172622017) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is ethyl 5-hydroxy-4,4,7-trimethyl-2-oxo-3H-chromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-hydroxy-4,4,7-trimethyl-2-oxo-3H-chromene-3-carboxylate
PubChem CID172622017
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Nameethyl 5-hydroxy-4,4,7-trimethyl-2-oxo-3H-chromene-3-carboxylate
SMILESCCOC(=O)C1C(=O)Oc2cc(C)cc(O)c2C1(C)C
InChIInChI=1S/C15H18O5/c1-5-19-13(17)12-14(18)20-10-7-8(2)6-9(16)11(10)15(12,3)4/h6-7,12,16H,5H2,1-4H3
InChIKeyRNFIIULBACKISJ-UHFFFAOYSA-N
XLogP2.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-hydroxy-4,4,7-trimethyl-2-oxo-3H-chromene-3-carboxylate?
The IUPAC name of ethyl 5-hydroxy-4,4,7-trimethyl-2-oxo-3H-chromene-3-carboxylate (CID 172622017) is ethyl 5-hydroxy-4,4,7-trimethyl-2-oxo-3H-chromene-3-carboxylate.
What is the SMILES notation for ethyl 5-hydroxy-4,4,7-trimethyl-2-oxo-3H-chromene-3-carboxylate?
The canonical SMILES for ethyl 5-hydroxy-4,4,7-trimethyl-2-oxo-3H-chromene-3-carboxylate is CCOC(=O)C1C(=O)Oc2cc(C)cc(O)c2C1(C)C.
What is the InChIKey of ethyl 5-hydroxy-4,4,7-trimethyl-2-oxo-3H-chromene-3-carboxylate?
The InChIKey is RNFIIULBACKISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-5-19-13(17)12-14(18)20-10-7-8(2)6-9(16)11(10)15(12,3)4/h6-7,12,16H,5H2,1-4H3.
What are the key properties of ethyl 5-hydroxy-4,4,7-trimethyl-2-oxo-3H-chromene-3-carboxylate?
ethyl 5-hydroxy-4,4,7-trimethyl-2-oxo-3H-chromene-3-carboxylate has a molecular weight of 278.30 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hydroxy-4,4,7-trimethyl-2-oxo-3H-chromene-3-carboxylate is sourced from PubChem (CID 172622017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).