6-(2,2-dimethylpent-4-enoyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one

C15H18O3 — CID 101007410

IUPAC6-(2,2-dimethylpent-4-enoyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESC=CCC(C)(C)C(=O)C1=CC(=O)C2(C=C1C)CO2
InChIInChI=1S/C15H18O3/c1-5-6-14(3,4)13(17)11-7-12(16)15(9-18-15)8-10(11)2/h5,7-8H,1,6,9H2,2-4H3
InChIKeyIKFRCEXDQYCLBX-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.38
Rot. Bonds4

About 6-(2,2-dimethylpent-4-enoyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one

6-(2,2-dimethylpent-4-enoyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (PubChem CID 101007410) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 6-(2,2-dimethylpent-4-enoyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.

Molecular Properties

Compound Name6-(2,2-dimethylpent-4-enoyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
PubChem CID101007410
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name6-(2,2-dimethylpent-4-enoyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
SMILESC=CCC(C)(C)C(=O)C1=CC(=O)C2(C=C1C)CO2
InChIInChI=1S/C15H18O3/c1-5-6-14(3,4)13(17)11-7-12(16)15(9-18-15)8-10(11)2/h5,7-8H,1,6,9H2,2-4H3
InChIKeyIKFRCEXDQYCLBX-UHFFFAOYSA-N
XLogP2.38
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 6-(2,2-dimethylpent-4-enoyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one with MolForge

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Related Compounds

5,7-Ditert-butyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 12674226
5-Tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 12674227
6,8-Dimethyl-5-prop-2-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 16112349
5,6,7,8-Tetramethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 134892402
(2S*,3R*)-5,7-di-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 145722642
(3R)-8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 60104840
(3R)-5-tert-butyl-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 60104841
(3R)-5-tert-butyl-8-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 60104843
ethane;(3R)-7-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 142133780
Ethane;8-methyl-5-propan-2-yl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 142133783
2-Acetyl-7-tert-butyl-2-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 11075347
5,6,8-Trimethyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 12674228

Frequently Asked Questions

What is the IUPAC name of 6-(2,2-dimethylpent-4-enoyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The IUPAC name of 6-(2,2-dimethylpent-4-enoyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one (CID 101007410) is 6-(2,2-dimethylpent-4-enoyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one.
What is the SMILES notation for 6-(2,2-dimethylpent-4-enoyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The canonical SMILES for 6-(2,2-dimethylpent-4-enoyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is C=CCC(C)(C)C(=O)C1=CC(=O)C2(C=C1C)CO2.
What is the InChIKey of 6-(2,2-dimethylpent-4-enoyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
The InChIKey is IKFRCEXDQYCLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-5-6-14(3,4)13(17)11-7-12(16)15(9-18-15)8-10(11)2/h5,7-8H,1,6,9H2,2-4H3.
What are the key properties of 6-(2,2-dimethylpent-4-enoyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one?
6-(2,2-dimethylpent-4-enoyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one has a molecular weight of 246.31 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,2-dimethylpent-4-enoyl)-7-methyl-1-oxaspiro[2.5]octa-5,7-dien-4-one is sourced from PubChem (CID 101007410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).