ethyl (2E)-2-[5,5-bis(4-methylphenyl)oxolan-2-ylidene]acetate

C22H24O3 — CID 15786961

IUPACethyl (2E)-2-[5,5-bis(4-methylphenyl)oxolan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCC(c2ccc(C)cc2)(c2ccc(C)cc2)O1
InChIInChI=1S/C22H24O3/c1-4-24-21(23)15-20-13-14-22(25-20,18-9-5-16(2)6-10-18)19-11-7-17(3)8-12-19/h5-12,15H,4,13-14H2,1-3H3/b20-15+
InChIKeyHWPKGKFNKBIQJV-HMMYKYKNSA-N
MW336.43 g/mol
LogP4.80
Rot. Bonds4

About ethyl (2E)-2-[5,5-bis(4-methylphenyl)oxolan-2-ylidene]acetate

ethyl (2E)-2-[5,5-bis(4-methylphenyl)oxolan-2-ylidene]acetate (PubChem CID 15786961) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl (2E)-2-[5,5-bis(4-methylphenyl)oxolan-2-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[5,5-bis(4-methylphenyl)oxolan-2-ylidene]acetate
PubChem CID15786961
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Nameethyl (2E)-2-[5,5-bis(4-methylphenyl)oxolan-2-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCC(c2ccc(C)cc2)(c2ccc(C)cc2)O1
InChIInChI=1S/C22H24O3/c1-4-24-21(23)15-20-13-14-22(25-20,18-9-5-16(2)6-10-18)19-11-7-17(3)8-12-19/h5-12,15H,4,13-14H2,1-3H3/b20-15+
InChIKeyHWPKGKFNKBIQJV-HMMYKYKNSA-N
XLogP4.80
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[5,5-bis(4-methylphenyl)oxolan-2-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[5,5-bis(4-methylphenyl)oxolan-2-ylidene]acetate (CID 15786961) is ethyl (2E)-2-[5,5-bis(4-methylphenyl)oxolan-2-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[5,5-bis(4-methylphenyl)oxolan-2-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[5,5-bis(4-methylphenyl)oxolan-2-ylidene]acetate is CCOC(=O)/C=C1\CCC(c2ccc(C)cc2)(c2ccc(C)cc2)O1.
What is the InChIKey of ethyl (2E)-2-[5,5-bis(4-methylphenyl)oxolan-2-ylidene]acetate?
The InChIKey is HWPKGKFNKBIQJV-HMMYKYKNSA-N. The full InChI is InChI=1S/C22H24O3/c1-4-24-21(23)15-20-13-14-22(25-20,18-9-5-16(2)6-10-18)19-11-7-17(3)8-12-19/h5-12,15H,4,13-14H2,1-3H3/b20-15+.
What are the key properties of ethyl (2E)-2-[5,5-bis(4-methylphenyl)oxolan-2-ylidene]acetate?
ethyl (2E)-2-[5,5-bis(4-methylphenyl)oxolan-2-ylidene]acetate has a molecular weight of 336.43 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[5,5-bis(4-methylphenyl)oxolan-2-ylidene]acetate is sourced from PubChem (CID 15786961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).