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

C24H32O4 — CID 138976917

IUPAC[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 4,4-dimethylpentanoate
SMILESCc1cc(C)c(C2=C(OC(=O)CCC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1
InChIInChI=1S/C24H32O4/c1-15-13-16(2)19(17(3)14-15)20-21(27-18(25)9-12-23(4,5)6)24(28-22(20)26)10-7-8-11-24/h13-14H,7-12H2,1-6H3
InChIKeyLSAKRIFMMQTHPC-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.56
Rot. Bonds4

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

[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 4,4-dimethylpentanoate (PubChem CID 138976917) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 4,4-dimethylpentanoate.

Molecular Properties

Compound Name[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 4,4-dimethylpentanoate
PubChem CID138976917
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 4,4-dimethylpentanoate
SMILESCc1cc(C)c(C2=C(OC(=O)CCC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1
InChIInChI=1S/C24H32O4/c1-15-13-16(2)19(17(3)14-15)20-21(27-18(25)9-12-23(4,5)6)24(28-22(20)26)10-7-8-11-24/h13-14H,7-12H2,1-6H3
InChIKeyLSAKRIFMMQTHPC-UHFFFAOYSA-N
XLogP5.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.56
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] 4,4-dimethylpentanoate?
The IUPAC name of [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 4,4-dimethylpentanoate (CID 138976917) is [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 4,4-dimethylpentanoate.
What is the SMILES notation for [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 4,4-dimethylpentanoate?
The canonical SMILES for [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 4,4-dimethylpentanoate is Cc1cc(C)c(C2=C(OC(=O)CCC(C)(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] 4,4-dimethylpentanoate?
The InChIKey is LSAKRIFMMQTHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4/c1-15-13-16(2)19(17(3)14-15)20-21(27-18(25)9-12-23(4,5)6)24(28-22(20)26)10-7-8-11-24/h13-14H,7-12H2,1-6H3.
What are the key properties of [2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 4,4-dimethylpentanoate?
[2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl] 4,4-dimethylpentanoate has a molecular weight of 384.52 g/mol, XLogP of 5.56, 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] 4,4-dimethylpentanoate is sourced from PubChem (CID 138976917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).