(5E)-5-(1-methoxyprop-2-enylidene)-6,7,8,8a-tetrahydronaphthalene-1,2,3-trione

C14H14O4 — CID 137420413

IUPAC(5E)-5-(1-methoxyprop-2-enylidene)-6,7,8,8a-tetrahydronaphthalene-1,2,3-trione
SMILESC=C/C(OC)=C1/CCCC2C(=O)C(=O)C(=O)C=C12
InChIInChI=1S/C14H14O4/c1-3-12(18-2)8-5-4-6-9-10(8)7-11(15)14(17)13(9)16/h3,7,9H,1,4-6H2,2H3/b12-8+
InChIKeyMZCVWCCLVMFMGD-XYOKQWHBSA-N
MW246.26 g/mol
LogP1.52
Rot. Bonds2

About (5E)-5-(1-methoxyprop-2-enylidene)-6,7,8,8a-tetrahydronaphthalene-1,2,3-trione

(5E)-5-(1-methoxyprop-2-enylidene)-6,7,8,8a-tetrahydronaphthalene-1,2,3-trione (PubChem CID 137420413) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is (5E)-5-(1-methoxyprop-2-enylidene)-6,7,8,8a-tetrahydronaphthalene-1,2,3-trione.

Molecular Properties

Compound Name(5E)-5-(1-methoxyprop-2-enylidene)-6,7,8,8a-tetrahydronaphthalene-1,2,3-trione
PubChem CID137420413
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name(5E)-5-(1-methoxyprop-2-enylidene)-6,7,8,8a-tetrahydronaphthalene-1,2,3-trione
SMILESC=C/C(OC)=C1/CCCC2C(=O)C(=O)C(=O)C=C12
InChIInChI=1S/C14H14O4/c1-3-12(18-2)8-5-4-6-9-10(8)7-11(15)14(17)13(9)16/h3,7,9H,1,4-6H2,2H3/b12-8+
InChIKeyMZCVWCCLVMFMGD-XYOKQWHBSA-N
XLogP1.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-(1-methoxyprop-2-enylidene)-6,7,8,8a-tetrahydronaphthalene-1,2,3-trione?
The IUPAC name of (5E)-5-(1-methoxyprop-2-enylidene)-6,7,8,8a-tetrahydronaphthalene-1,2,3-trione (CID 137420413) is (5E)-5-(1-methoxyprop-2-enylidene)-6,7,8,8a-tetrahydronaphthalene-1,2,3-trione.
What is the SMILES notation for (5E)-5-(1-methoxyprop-2-enylidene)-6,7,8,8a-tetrahydronaphthalene-1,2,3-trione?
The canonical SMILES for (5E)-5-(1-methoxyprop-2-enylidene)-6,7,8,8a-tetrahydronaphthalene-1,2,3-trione is C=C/C(OC)=C1/CCCC2C(=O)C(=O)C(=O)C=C12.
What is the InChIKey of (5E)-5-(1-methoxyprop-2-enylidene)-6,7,8,8a-tetrahydronaphthalene-1,2,3-trione?
The InChIKey is MZCVWCCLVMFMGD-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H14O4/c1-3-12(18-2)8-5-4-6-9-10(8)7-11(15)14(17)13(9)16/h3,7,9H,1,4-6H2,2H3/b12-8+.
What are the key properties of (5E)-5-(1-methoxyprop-2-enylidene)-6,7,8,8a-tetrahydronaphthalene-1,2,3-trione?
(5E)-5-(1-methoxyprop-2-enylidene)-6,7,8,8a-tetrahydronaphthalene-1,2,3-trione has a molecular weight of 246.26 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(1-methoxyprop-2-enylidene)-6,7,8,8a-tetrahydronaphthalene-1,2,3-trione is sourced from PubChem (CID 137420413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).