ethyl (2R)-5-formyl-2,3-dihydro-1H-indene-2-carboxylate

C13H14O3 — CID 129386835

IUPACethyl (2R)-5-formyl-2,3-dihydro-1H-indene-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccc(C=O)cc2C1
InChIInChI=1S/C13H14O3/c1-2-16-13(15)12-6-10-4-3-9(8-14)5-11(10)7-12/h3-5,8,12H,2,6-7H2,1H3/t12-/m1/s1
InChIKeyJLPVJJPVFYOYKG-GFCCVEGCSA-N
MW218.25 g/mol
LogP1.78
Rot. Bonds3

About ethyl (2R)-5-formyl-2,3-dihydro-1H-indene-2-carboxylate

ethyl (2R)-5-formyl-2,3-dihydro-1H-indene-2-carboxylate (PubChem CID 129386835) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is ethyl (2R)-5-formyl-2,3-dihydro-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-5-formyl-2,3-dihydro-1H-indene-2-carboxylate
PubChem CID129386835
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Nameethyl (2R)-5-formyl-2,3-dihydro-1H-indene-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccc(C=O)cc2C1
InChIInChI=1S/C13H14O3/c1-2-16-13(15)12-6-10-4-3-9(8-14)5-11(10)7-12/h3-5,8,12H,2,6-7H2,1H3/t12-/m1/s1
InChIKeyJLPVJJPVFYOYKG-GFCCVEGCSA-N
XLogP1.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-formyl-2,3-dihydro-1H-indene-2-carboxylate?
The IUPAC name of ethyl (2R)-5-formyl-2,3-dihydro-1H-indene-2-carboxylate (CID 129386835) is ethyl (2R)-5-formyl-2,3-dihydro-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl (2R)-5-formyl-2,3-dihydro-1H-indene-2-carboxylate?
The canonical SMILES for ethyl (2R)-5-formyl-2,3-dihydro-1H-indene-2-carboxylate is CCOC(=O)[C@@H]1Cc2ccc(C=O)cc2C1.
What is the InChIKey of ethyl (2R)-5-formyl-2,3-dihydro-1H-indene-2-carboxylate?
The InChIKey is JLPVJJPVFYOYKG-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H14O3/c1-2-16-13(15)12-6-10-4-3-9(8-14)5-11(10)7-12/h3-5,8,12H,2,6-7H2,1H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-5-formyl-2,3-dihydro-1H-indene-2-carboxylate?
ethyl (2R)-5-formyl-2,3-dihydro-1H-indene-2-carboxylate has a molecular weight of 218.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-formyl-2,3-dihydro-1H-indene-2-carboxylate is sourced from PubChem (CID 129386835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).