diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate

C17H22O5 — CID 10757024

IUPACdiethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CCC(C)(C=O)C=C2C1
InChIInChI=1S/C17H22O5/c1-4-21-14(19)17(15(20)22-5-2)9-12-6-7-16(3,11-18)8-13(12)10-17/h6,8,11H,4-5,7,9-10H2,1-3H3
InChIKeyZSLDKINAFSHRFS-UHFFFAOYSA-N
MW306.36 g/mol
LogP2.35
Rot. Bonds5

About diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate

diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate (PubChem CID 10757024) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate
PubChem CID10757024
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Namediethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC2=CCC(C)(C=O)C=C2C1
InChIInChI=1S/C17H22O5/c1-4-21-14(19)17(15(20)22-5-2)9-12-6-7-16(3,11-18)8-13(12)10-17/h6,8,11H,4-5,7,9-10H2,1-3H3
InChIKeyZSLDKINAFSHRFS-UHFFFAOYSA-N
XLogP2.35
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate?
The IUPAC name of diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate (CID 10757024) is diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate.
What is the SMILES notation for diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate?
The canonical SMILES for diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC2=CCC(C)(C=O)C=C2C1.
What is the InChIKey of diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate?
The InChIKey is ZSLDKINAFSHRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5/c1-4-21-14(19)17(15(20)22-5-2)9-12-6-7-16(3,11-18)8-13(12)10-17/h6,8,11H,4-5,7,9-10H2,1-3H3.
What are the key properties of diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate?
diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6-formyl-6-methyl-3,5-dihydro-1H-indene-2,2-dicarboxylate is sourced from PubChem (CID 10757024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).