ethyl 2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate

C14H22O3 — CID 575149

IUPACethyl 2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate
SMILESCCOC(=O)C1C(OCC)CC2CC=CCC21
InChIInChI=1S/C14H22O3/c1-3-16-12-9-10-7-5-6-8-11(10)13(12)14(15)17-4-2/h5-6,10-13H,3-4,7-9H2,1-2H3
InChIKeyIVMWYQWVJFIEDF-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.56
Rot. Bonds4

About ethyl 2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate

ethyl 2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate (PubChem CID 575149) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate
PubChem CID575149
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate
SMILESCCOC(=O)C1C(OCC)CC2CC=CCC21
InChIInChI=1S/C14H22O3/c1-3-16-12-9-10-7-5-6-8-11(10)13(12)14(15)17-4-2/h5-6,10-13H,3-4,7-9H2,1-2H3
InChIKeyIVMWYQWVJFIEDF-UHFFFAOYSA-N
XLogP2.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate?
The IUPAC name of ethyl 2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate (CID 575149) is ethyl 2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate.
What is the SMILES notation for ethyl 2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate?
The canonical SMILES for ethyl 2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate is CCOC(=O)C1C(OCC)CC2CC=CCC21.
What is the InChIKey of ethyl 2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate?
The InChIKey is IVMWYQWVJFIEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-16-12-9-10-7-5-6-8-11(10)13(12)14(15)17-4-2/h5-6,10-13H,3-4,7-9H2,1-2H3.
What are the key properties of ethyl 2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate?
ethyl 2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate has a molecular weight of 238.33 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-2,3,3a,4,7,7a-hexahydro-1H-indene-1-carboxylate is sourced from PubChem (CID 575149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).