ethyl 2-ethoxy-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate

C14H20O3 — CID 14977331

IUPACethyl 2-ethoxy-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate
SMILESCCOC(=O)C1=C(OCC)C=C2CCCCC21
InChIInChI=1S/C14H20O3/c1-3-16-12-9-10-7-5-6-8-11(10)13(12)14(15)17-4-2/h9,11H,3-8H2,1-2H3
InChIKeySBMZTEHRIUQKLH-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.97
Rot. Bonds4

About ethyl 2-ethoxy-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate

ethyl 2-ethoxy-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate (PubChem CID 14977331) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is ethyl 2-ethoxy-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-ethoxy-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate
PubChem CID14977331
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Nameethyl 2-ethoxy-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate
SMILESCCOC(=O)C1=C(OCC)C=C2CCCCC21
InChIInChI=1S/C14H20O3/c1-3-16-12-9-10-7-5-6-8-11(10)13(12)14(15)17-4-2/h9,11H,3-8H2,1-2H3
InChIKeySBMZTEHRIUQKLH-UHFFFAOYSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 146684008
CID 146684008

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethoxy-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate?
The IUPAC name of ethyl 2-ethoxy-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate (CID 14977331) is ethyl 2-ethoxy-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate.
What is the SMILES notation for ethyl 2-ethoxy-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate?
The canonical SMILES for ethyl 2-ethoxy-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate is CCOC(=O)C1=C(OCC)C=C2CCCCC21.
What is the InChIKey of ethyl 2-ethoxy-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate?
The InChIKey is SBMZTEHRIUQKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-16-12-9-10-7-5-6-8-11(10)13(12)14(15)17-4-2/h9,11H,3-8H2,1-2H3.
What are the key properties of ethyl 2-ethoxy-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate?
ethyl 2-ethoxy-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate has a molecular weight of 236.31 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethoxy-5,6,7,7a-tetrahydro-4H-indene-1-carboxylate is sourced from PubChem (CID 14977331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).