ethyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate

C15H18O4 — CID 10858266

IUPACethyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCCOC(=O)C12C=CC(=O)C(O)=C1CC(C)=C(C)C2
InChIInChI=1S/C15H18O4/c1-4-19-14(18)15-6-5-12(16)13(17)11(15)7-9(2)10(3)8-15/h5-6,17H,4,7-8H2,1-3H3
InChIKeyPRIOUPGPKUCBRQ-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.62
Rot. Bonds2

About ethyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate

ethyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (PubChem CID 10858266) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.

Molecular Properties

Compound Nameethyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
PubChem CID10858266
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Nameethyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
SMILESCCOC(=O)C12C=CC(=O)C(O)=C1CC(C)=C(C)C2
InChIInChI=1S/C15H18O4/c1-4-19-14(18)15-6-5-12(16)13(17)11(15)7-9(2)10(3)8-15/h5-6,17H,4,7-8H2,1-3H3
InChIKeyPRIOUPGPKUCBRQ-UHFFFAOYSA-N
XLogP2.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945342
Methyl 8-hydroxy-2-(4-methylpent-3-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945143
methyl 8-hydroxy-2-[(E)-5-hydroxy-4-methyl-pent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945144
methyl 8-hydroxy-2-[(E)-4-methyl-5-oxo-pent-3-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945145
methyl 8-hydroxy-3-methyl-4-[(E)-3-methyl-4-oxobut-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 76317263
methyl 8-hydroxy-3-methyl-4-[(Z)-3-methyl-4-oxo-but-2-enyl]-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 72945344
Ethyl 5-(7-hydroxy-7-methyl-6,8-dioxoisochromen-3-yl)pentanoate
CID 16759062
Methyl (4-vinyl-4-ethoxalyl-1-cyclohexenyl)oxo-acetate
CID 129739907
(6,8a-Dimethyl-2-oxo-1,4a,5,8-tetrahydronaphthalen-1-yl) acetate
CID 348561
Methyl 1-ethenyl-4-(2-hydroxyacetyl)cyclohex-3-ene-1-carboxylate
CID 122675986
ethyl (4S,4aR)-4-(2-ethoxy-2-oxoethyl)-8-hydroxy-3-methyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 10871347
ethyl (4S,4aR)-8-hydroxy-3-methyl-4-(3-methylbut-2-enyl)-7-oxo-1,4-dihydronaphthalene-4a-carboxylate
CID 10958056

Frequently Asked Questions

What is the IUPAC name of ethyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The IUPAC name of ethyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate (CID 10858266) is ethyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate.
What is the SMILES notation for ethyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The canonical SMILES for ethyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is CCOC(=O)C12C=CC(=O)C(O)=C1CC(C)=C(C)C2.
What is the InChIKey of ethyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
The InChIKey is PRIOUPGPKUCBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-19-14(18)15-6-5-12(16)13(17)11(15)7-9(2)10(3)8-15/h5-6,17H,4,7-8H2,1-3H3.
What are the key properties of ethyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate?
ethyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate has a molecular weight of 262.31 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-hydroxy-2,3-dimethyl-7-oxo-1,4-dihydronaphthalene-4a-carboxylate is sourced from PubChem (CID 10858266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).