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

C21H26O5 — CID 11566626

IUPACethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate
SMILESC=C(c1ccc(C)cc1)C1COC2(CCC(=CC(=O)OCC)CC2)OO1
InChIInChI=1S/C21H26O5/c1-4-23-20(22)13-17-9-11-21(12-10-17)24-14-19(25-26-21)16(3)18-7-5-15(2)6-8-18/h5-8,13,19H,3-4,9-12,14H2,1-2H3/b17-13-
InChIKeyLDVZLSIAMUIOAP-LGMDPLHJSA-N
MW358.43 g/mol
LogP4.12
Rot. Bonds4

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

ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate (PubChem CID 11566626) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate
PubChem CID11566626
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Nameethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate
SMILESC=C(c1ccc(C)cc1)C1COC2(CCC(=CC(=O)OCC)CC2)OO1
InChIInChI=1S/C21H26O5/c1-4-23-20(22)13-17-9-11-21(12-10-17)24-14-19(25-26-21)16(3)18-7-5-15(2)6-8-18/h5-8,13,19H,3-4,9-12,14H2,1-2H3/b17-13-
InChIKeyLDVZLSIAMUIOAP-LGMDPLHJSA-N
XLogP4.12
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 ≤ 54.12
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-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate?
The IUPAC name of ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate (CID 11566626) is ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate.
What is the SMILES notation for ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate?
The canonical SMILES for ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate is C=C(c1ccc(C)cc1)C1COC2(CCC(=CC(=O)OCC)CC2)OO1.
What is the InChIKey of ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate?
The InChIKey is LDVZLSIAMUIOAP-LGMDPLHJSA-N. The full InChI is InChI=1S/C21H26O5/c1-4-23-20(22)13-17-9-11-21(12-10-17)24-14-19(25-26-21)16(3)18-7-5-15(2)6-8-18/h5-8,13,19H,3-4,9-12,14H2,1-2H3/b17-13-.
What are the key properties of ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate?
ethyl 2-[3-[1-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate has a molecular weight of 358.43 g/mol, XLogP of 4.12, 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-(4-methylphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate is sourced from PubChem (CID 11566626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).