ethyl 4a-methyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-naphthalene-1-carboxylate

C14H18O4 — CID 11139543

IUPACethyl 4a-methyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-naphthalene-1-carboxylate
SMILESCCOC(=O)C1=C2CCCC(=O)C2(C)CCC1=O
InChIInChI=1S/C14H18O4/c1-3-18-13(17)12-9-5-4-6-11(16)14(9,2)8-7-10(12)15/h3-8H2,1-2H3
InChIKeyJJBCOYHHOYPMGC-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.97
Rot. Bonds2

About ethyl 4a-methyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-naphthalene-1-carboxylate

ethyl 4a-methyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-naphthalene-1-carboxylate (PubChem CID 11139543) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is ethyl 4a-methyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4a-methyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-naphthalene-1-carboxylate
PubChem CID11139543
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Nameethyl 4a-methyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-naphthalene-1-carboxylate
SMILESCCOC(=O)C1=C2CCCC(=O)C2(C)CCC1=O
InChIInChI=1S/C14H18O4/c1-3-18-13(17)12-9-5-4-6-11(16)14(9,2)8-7-10(12)15/h3-8H2,1-2H3
InChIKeyJJBCOYHHOYPMGC-UHFFFAOYSA-N
XLogP1.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4a-methyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-naphthalene-1-carboxylate?
The IUPAC name of ethyl 4a-methyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-naphthalene-1-carboxylate (CID 11139543) is ethyl 4a-methyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl 4a-methyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl 4a-methyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-naphthalene-1-carboxylate is CCOC(=O)C1=C2CCCC(=O)C2(C)CCC1=O.
What is the InChIKey of ethyl 4a-methyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-naphthalene-1-carboxylate?
The InChIKey is JJBCOYHHOYPMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-3-18-13(17)12-9-5-4-6-11(16)14(9,2)8-7-10(12)15/h3-8H2,1-2H3.
What are the key properties of ethyl 4a-methyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-naphthalene-1-carboxylate?
ethyl 4a-methyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-naphthalene-1-carboxylate has a molecular weight of 250.29 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4a-methyl-2,5-dioxo-4,6,7,8-tetrahydro-3H-naphthalene-1-carboxylate is sourced from PubChem (CID 11139543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).