[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3-methylbutanoate

C22H28O4 — CID 16752776

IUPAC[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3-methylbutanoate
SMILESCc1cc(C)c(C2=C(OC(=O)CC(C)C)C3(CCCC3)OC2=O)c(C)c1
InChIInChI=1S/C22H28O4/c1-13(2)10-17(23)25-20-19(18-15(4)11-14(3)12-16(18)5)21(24)26-22(20)8-6-7-9-22/h11-13H,6-10H2,1-5H3
InChIKeyUEASXBDNBGOPJX-UHFFFAOYSA-N
MW356.46 g/mol
LogP4.78
Rot. Bonds4

About [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3-methylbutanoate

[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3-methylbutanoate (PubChem CID 16752776) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3-methylbutanoate
PubChem CID16752776
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3-methylbutanoate
SMILESCc1cc(C)c(C2=C(OC(=O)CC(C)C)C3(CCCC3)OC2=O)c(C)c1
InChIInChI=1S/C22H28O4/c1-13(2)10-17(23)25-20-19(18-15(4)11-14(3)12-16(18)5)21(24)26-22(20)8-6-7-9-22/h11-13H,6-10H2,1-5H3
InChIKeyUEASXBDNBGOPJX-UHFFFAOYSA-N
XLogP4.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3-methylbutanoate?
The IUPAC name of [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3-methylbutanoate (CID 16752776) is [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3-methylbutanoate.
What is the SMILES notation for [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3-methylbutanoate?
The canonical SMILES for [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3-methylbutanoate is Cc1cc(C)c(C2=C(OC(=O)CC(C)C)C3(CCCC3)OC2=O)c(C)c1.
What is the InChIKey of [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3-methylbutanoate?
The InChIKey is UEASXBDNBGOPJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-13(2)10-17(23)25-20-19(18-15(4)11-14(3)12-16(18)5)21(24)26-22(20)8-6-7-9-22/h11-13H,6-10H2,1-5H3.
What are the key properties of [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3-methylbutanoate?
[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3-methylbutanoate has a molecular weight of 356.46 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 3-methylbutanoate is sourced from PubChem (CID 16752776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).