ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate

C27H30O5 — CID 23658387

IUPACethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate
SMILESC=C(c1ccc(-c2ccccc2)cc1)C1COC2(CCC(=C(C)C(=O)OCC)CC2)OO1
InChIInChI=1S/C27H30O5/c1-4-29-26(28)20(3)22-14-16-27(17-15-22)30-18-25(31-32-27)19(2)21-10-12-24(13-11-21)23-8-6-5-7-9-23/h5-13,25H,2,4,14-18H2,1,3H3/b22-20-
InChIKeyGNQVUOFZUOZDES-XDOYNYLZSA-N
MW434.53 g/mol
LogP5.86
Rot. Bonds5

About ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate

ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate (PubChem CID 23658387) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol. Its IUPAC name is ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate
PubChem CID23658387
Molecular FormulaC27H30O5
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Nameethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate
SMILESC=C(c1ccc(-c2ccccc2)cc1)C1COC2(CCC(=C(C)C(=O)OCC)CC2)OO1
InChIInChI=1S/C27H30O5/c1-4-29-26(28)20(3)22-14-16-27(17-15-22)30-18-25(31-32-27)19(2)21-10-12-24(13-11-21)23-8-6-5-7-9-23/h5-13,25H,2,4,14-18H2,1,3H3/b22-20-
InChIKeyGNQVUOFZUOZDES-XDOYNYLZSA-N
XLogP5.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.86
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-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate?
The IUPAC name of ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate (CID 23658387) is ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate.
What is the SMILES notation for ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate?
The canonical SMILES for ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate is C=C(c1ccc(-c2ccccc2)cc1)C1COC2(CCC(=C(C)C(=O)OCC)CC2)OO1.
What is the InChIKey of ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate?
The InChIKey is GNQVUOFZUOZDES-XDOYNYLZSA-N. The full InChI is InChI=1S/C27H30O5/c1-4-29-26(28)20(3)22-14-16-27(17-15-22)30-18-25(31-32-27)19(2)21-10-12-24(13-11-21)23-8-6-5-7-9-23/h5-13,25H,2,4,14-18H2,1,3H3/b22-20-.
What are the key properties of ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate?
ethyl 2-[3-[1-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate has a molecular weight of 434.53 g/mol, XLogP of 5.86, 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-(4-phenylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]propanoate is sourced from PubChem (CID 23658387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).