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

C20H24O5 — CID 11624345

IUPACethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate
SMILESC=C(c1ccccc1)C1COC2(CCC(=CC(=O)OCC)CC2)OO1
InChIInChI=1S/C20H24O5/c1-3-22-19(21)13-16-9-11-20(12-10-16)23-14-18(24-25-20)15(2)17-7-5-4-6-8-17/h4-8,13,18H,2-3,9-12,14H2,1H3/b16-13-
InChIKeyYVULJZBPACYSTA-SSZFMOIBSA-N
MW344.41 g/mol
LogP3.81
Rot. Bonds4

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

ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate (PubChem CID 11624345) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate
PubChem CID11624345
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Nameethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate
SMILESC=C(c1ccccc1)C1COC2(CCC(=CC(=O)OCC)CC2)OO1
InChIInChI=1S/C20H24O5/c1-3-22-19(21)13-16-9-11-20(12-10-16)23-14-18(24-25-20)15(2)17-7-5-4-6-8-17/h4-8,13,18H,2-3,9-12,14H2,1H3/b16-13-
InChIKeyYVULJZBPACYSTA-SSZFMOIBSA-N
XLogP3.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.81
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]acetate?
The IUPAC name of ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate (CID 11624345) is ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate.
What is the SMILES notation for ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate?
The canonical SMILES for ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate is C=C(c1ccccc1)C1COC2(CCC(=CC(=O)OCC)CC2)OO1.
What is the InChIKey of ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate?
The InChIKey is YVULJZBPACYSTA-SSZFMOIBSA-N. The full InChI is InChI=1S/C20H24O5/c1-3-22-19(21)13-16-9-11-20(12-10-16)23-14-18(24-25-20)15(2)17-7-5-4-6-8-17/h4-8,13,18H,2-3,9-12,14H2,1H3/b16-13-.
What are the key properties of ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate?
ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate has a molecular weight of 344.41 g/mol, XLogP of 3.81, 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]acetate is sourced from PubChem (CID 11624345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).