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

C21H26O6 — CID 11509043

IUPACethyl 2-[3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate
SMILESC=C(c1ccc(OC)cc1)C1COC2(CCC(=CC(=O)OCC)CC2)OO1
InChIInChI=1S/C21H26O6/c1-4-24-20(22)13-16-9-11-21(12-10-16)25-14-19(26-27-21)15(2)17-5-7-18(23-3)8-6-17/h5-8,13,19H,2,4,9-12,14H2,1,3H3/b16-13-
InChIKeyAHMQKHQAKMQCMW-SSZFMOIBSA-N
MW374.43 g/mol
LogP3.82
Rot. Bonds5

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

ethyl 2-[3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate (PubChem CID 11509043) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is ethyl 2-[3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate
PubChem CID11509043
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Nameethyl 2-[3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate
SMILESC=C(c1ccc(OC)cc1)C1COC2(CCC(=CC(=O)OCC)CC2)OO1
InChIInChI=1S/C21H26O6/c1-4-24-20(22)13-16-9-11-21(12-10-16)25-14-19(26-27-21)15(2)17-5-7-18(23-3)8-6-17/h5-8,13,19H,2,4,9-12,14H2,1,3H3/b16-13-
InChIKeyAHMQKHQAKMQCMW-SSZFMOIBSA-N
XLogP3.82
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate?
The IUPAC name of ethyl 2-[3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate (CID 11509043) is ethyl 2-[3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate.
What is the SMILES notation for ethyl 2-[3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate?
The canonical SMILES for ethyl 2-[3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate is C=C(c1ccc(OC)cc1)C1COC2(CCC(=CC(=O)OCC)CC2)OO1.
What is the InChIKey of ethyl 2-[3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate?
The InChIKey is AHMQKHQAKMQCMW-SSZFMOIBSA-N. The full InChI is InChI=1S/C21H26O6/c1-4-24-20(22)13-16-9-11-21(12-10-16)25-14-19(26-27-21)15(2)17-5-7-18(23-3)8-6-17/h5-8,13,19H,2,4,9-12,14H2,1,3H3/b16-13-.
What are the key properties of ethyl 2-[3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate?
ethyl 2-[3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate has a molecular weight of 374.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[1-(4-methoxyphenyl)ethenyl]-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetate is sourced from PubChem (CID 11509043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).