dimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate

C14H18O5 — CID 11230893

IUPACdimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C)=C2C(=O)CCCC21
InChIInChI=1S/C14H18O5/c1-8-7-14(12(16)18-2,13(17)19-3)9-5-4-6-10(15)11(8)9/h9H,4-7H2,1-3H3
InChIKeyBIHUFSZSWRILOJ-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.41
Rot. Bonds2

About dimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate

dimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (PubChem CID 11230893) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is dimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
PubChem CID11230893
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namedimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(C)=C2C(=O)CCCC21
InChIInChI=1S/C14H18O5/c1-8-7-14(12(16)18-2,13(17)19-3)9-5-4-6-10(15)11(8)9/h9H,4-7H2,1-3H3
InChIKeyBIHUFSZSWRILOJ-UHFFFAOYSA-N
XLogP1.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate (CID 11230893) is dimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(C)=C2C(=O)CCCC21.
What is the InChIKey of dimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
The InChIKey is BIHUFSZSWRILOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-8-7-14(12(16)18-2,13(17)19-3)9-5-4-6-10(15)11(8)9/h9H,4-7H2,1-3H3.
What are the key properties of dimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate?
dimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate has a molecular weight of 266.29 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-methyl-4-oxo-5,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate is sourced from PubChem (CID 11230893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).