ethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate

C13H16O4 — CID 164610900

IUPACethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCC2C(=O)CC(=O)C=C21
InChIInChI=1S/C13H16O4/c1-2-17-13(16)10-5-3-4-9-11(10)6-8(14)7-12(9)15/h6,9-10H,2-5,7H2,1H3/t9?,10-/m0/s1
InChIKeyWIPYRCIHPLSISO-AXDSSHIGSA-N
MW236.27 g/mol
LogP1.43
Rot. Bonds2

About ethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate

ethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate (PubChem CID 164610900) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is ethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate
PubChem CID164610900
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Nameethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@H]1CCCC2C(=O)CC(=O)C=C21
InChIInChI=1S/C13H16O4/c1-2-17-13(16)10-5-3-4-9-11(10)6-8(14)7-12(9)15/h6,9-10H,2-5,7H2,1H3/t9?,10-/m0/s1
InChIKeyWIPYRCIHPLSISO-AXDSSHIGSA-N
XLogP1.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate?
The IUPAC name of ethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate (CID 164610900) is ethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate is CCOC(=O)[C@H]1CCCC2C(=O)CC(=O)C=C21.
What is the InChIKey of ethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate?
The InChIKey is WIPYRCIHPLSISO-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H16O4/c1-2-17-13(16)10-5-3-4-9-11(10)6-8(14)7-12(9)15/h6,9-10H,2-5,7H2,1H3/t9?,10-/m0/s1.
What are the key properties of ethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate?
ethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 1.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-5,7-dioxo-2,3,4,4a-tetrahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 164610900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).