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

C21H26O5 — CID 23658343

IUPACethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate
SMILESC=C(c1ccccc1)C1COC2(CCC(=C(C)C(=O)OCC)CC2)OO1
InChIInChI=1S/C21H26O5/c1-4-23-20(22)16(3)18-10-12-21(13-11-18)24-14-19(25-26-21)15(2)17-8-6-5-7-9-17/h5-9,19H,2,4,10-14H2,1,3H3/b18-16-
InChIKeyIDFGEBVHUDMTDG-VLGSPTGOSA-N
MW358.43 g/mol
LogP4.20
Rot. Bonds4

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

ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate (PubChem CID 23658343) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate
PubChem CID23658343
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Nameethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate
SMILESC=C(c1ccccc1)C1COC2(CCC(=C(C)C(=O)OCC)CC2)OO1
InChIInChI=1S/C21H26O5/c1-4-23-20(22)16(3)18-10-12-21(13-11-18)24-14-19(25-26-21)15(2)17-8-6-5-7-9-17/h5-9,19H,2,4,10-14H2,1,3H3/b18-16-
InChIKeyIDFGEBVHUDMTDG-VLGSPTGOSA-N
XLogP4.20
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.20
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]propanoate?
The IUPAC name of ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate (CID 23658343) is ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate.
What is the SMILES notation for ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate?
The canonical SMILES for ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate is C=C(c1ccccc1)C1COC2(CCC(=C(C)C(=O)OCC)CC2)OO1.
What is the InChIKey of ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate?
The InChIKey is IDFGEBVHUDMTDG-VLGSPTGOSA-N. The full InChI is InChI=1S/C21H26O5/c1-4-23-20(22)16(3)18-10-12-21(13-11-18)24-14-19(25-26-21)15(2)17-8-6-5-7-9-17/h5-9,19H,2,4,10-14H2,1,3H3/b18-16-.
What are the key properties of ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate?
ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate has a molecular weight of 358.43 g/mol, XLogP of 4.20, 4 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]propanoate is sourced from PubChem (CID 23658343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).