ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]butanoate

C22H28O5 — CID 23658364

IUPACethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]butanoate
SMILESC=C(c1ccccc1)C1COC2(CCC(=C(CC)C(=O)OCC)CC2)OO1
InChIInChI=1S/C22H28O5/c1-4-19(21(23)24-5-2)18-11-13-22(14-12-18)25-15-20(26-27-22)16(3)17-9-7-6-8-10-17/h6-10,20H,3-5,11-15H2,1-2H3/b19-18-
InChIKeyGXPLYYNEOXKWJM-HNENSFHCSA-N
MW372.46 g/mol
LogP4.59
Rot. Bonds5

About ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]butanoate

ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]butanoate (PubChem CID 23658364) has the molecular formula C22H28O5 and a molecular weight of 372.46 g/mol. Its IUPAC name is ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]butanoate.

Molecular Properties

Compound Nameethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]butanoate
PubChem CID23658364
Molecular FormulaC22H28O5
Molecular Weight372.46 g/mol
Exact Mass372.19
IUPAC Nameethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]butanoate
SMILESC=C(c1ccccc1)C1COC2(CCC(=C(CC)C(=O)OCC)CC2)OO1
InChIInChI=1S/C22H28O5/c1-4-19(21(23)24-5-2)18-11-13-22(14-12-18)25-15-20(26-27-22)16(3)17-9-7-6-8-10-17/h6-10,20H,3-5,11-15H2,1-2H3/b19-18-
InChIKeyGXPLYYNEOXKWJM-HNENSFHCSA-N
XLogP4.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]butanoate?
The IUPAC name of ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]butanoate (CID 23658364) is ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]butanoate.
What is the SMILES notation for ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]butanoate?
The canonical SMILES for ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]butanoate is C=C(c1ccccc1)C1COC2(CCC(=C(CC)C(=O)OCC)CC2)OO1.
What is the InChIKey of ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]butanoate?
The InChIKey is GXPLYYNEOXKWJM-HNENSFHCSA-N. The full InChI is InChI=1S/C22H28O5/c1-4-19(21(23)24-5-2)18-11-13-22(14-12-18)25-15-20(26-27-22)16(3)17-9-7-6-8-10-17/h6-10,20H,3-5,11-15H2,1-2H3/b19-18-.
What are the key properties of ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]butanoate?
ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]butanoate has a molecular weight of 372.46 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]butanoate is sourced from PubChem (CID 23658364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).