3-methyl-4-(2,4,5-trimethylbenzoyl)-1-oxaspiro[4.5]dec-3-en-2-one

C20H24O3 — CID 3070528

IUPAC3-methyl-4-(2,4,5-trimethylbenzoyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(=O)c2cc(C)c(C)cc2C)C2(CCCCC2)OC1=O
InChIInChI=1S/C20H24O3/c1-12-10-14(3)16(11-13(12)2)18(21)17-15(4)19(22)23-20(17)8-6-5-7-9-20/h10-11H,5-9H2,1-4H3
InChIKeyILOZMPPYGLSFMQ-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.37
Rot. Bonds2

About 3-methyl-4-(2,4,5-trimethylbenzoyl)-1-oxaspiro[4.5]dec-3-en-2-one

3-methyl-4-(2,4,5-trimethylbenzoyl)-1-oxaspiro[4.5]dec-3-en-2-one (PubChem CID 3070528) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-methyl-4-(2,4,5-trimethylbenzoyl)-1-oxaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name3-methyl-4-(2,4,5-trimethylbenzoyl)-1-oxaspiro[4.5]dec-3-en-2-one
PubChem CID3070528
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name3-methyl-4-(2,4,5-trimethylbenzoyl)-1-oxaspiro[4.5]dec-3-en-2-one
SMILESCC1=C(C(=O)c2cc(C)c(C)cc2C)C2(CCCCC2)OC1=O
InChIInChI=1S/C20H24O3/c1-12-10-14(3)16(11-13(12)2)18(21)17-15(4)19(22)23-20(17)8-6-5-7-9-20/h10-11H,5-9H2,1-4H3
InChIKeyILOZMPPYGLSFMQ-UHFFFAOYSA-N
XLogP4.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,4,5-trimethylbenzoyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 3-methyl-4-(2,4,5-trimethylbenzoyl)-1-oxaspiro[4.5]dec-3-en-2-one (CID 3070528) is 3-methyl-4-(2,4,5-trimethylbenzoyl)-1-oxaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 3-methyl-4-(2,4,5-trimethylbenzoyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 3-methyl-4-(2,4,5-trimethylbenzoyl)-1-oxaspiro[4.5]dec-3-en-2-one is CC1=C(C(=O)c2cc(C)c(C)cc2C)C2(CCCCC2)OC1=O.
What is the InChIKey of 3-methyl-4-(2,4,5-trimethylbenzoyl)-1-oxaspiro[4.5]dec-3-en-2-one?
The InChIKey is ILOZMPPYGLSFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-12-10-14(3)16(11-13(12)2)18(21)17-15(4)19(22)23-20(17)8-6-5-7-9-20/h10-11H,5-9H2,1-4H3.
What are the key properties of 3-methyl-4-(2,4,5-trimethylbenzoyl)-1-oxaspiro[4.5]dec-3-en-2-one?
3-methyl-4-(2,4,5-trimethylbenzoyl)-1-oxaspiro[4.5]dec-3-en-2-one has a molecular weight of 312.41 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,4,5-trimethylbenzoyl)-1-oxaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 3070528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).