7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one

C15H20O2 — CID 162786820

IUPAC7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one
SMILESCC1(CC2OC2(C)C)C=CC(=O)C2=C1CCC2
InChIInChI=1S/C15H20O2/c1-14(2)13(17-14)9-15(3)8-7-12(16)10-5-4-6-11(10)15/h7-8,13H,4-6,9H2,1-3H3
InChIKeyYEGQKUOZINJXMJ-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.18
Rot. Bonds2

About 7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one

7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one (PubChem CID 162786820) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one.

Molecular Properties

Compound Name7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one
PubChem CID162786820
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one
SMILESCC1(CC2OC2(C)C)C=CC(=O)C2=C1CCC2
InChIInChI=1S/C15H20O2/c1-14(2)13(17-14)9-15(3)8-7-12(16)10-5-4-6-11(10)15/h7-8,13H,4-6,9H2,1-3H3
InChIKeyYEGQKUOZINJXMJ-UHFFFAOYSA-N
XLogP3.18
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-5-[[(2S,3S)-3-methyl-3-[(E)-4-oxopent-2-enyl]oxiran-2-yl]methyl]hept-6-en-2-one
CID 155522167
(1R,4R,6R,9Z,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46833411
(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 10380209
(1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46887713
(1S,5E,11S)-7,7,11-trimethyl-12-oxabicyclo[9.1.0]dodec-5-en-4-one
CID 10013814
(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
CID 127041223
Mikaniahumulene I
CID 100948845
(1R,4S,6S,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 163071421
2,2-Dimethyl-3-oxaspiro[5.5]undec-7-EN-9-one
CID 2836707
5-[3-(3,3-Dimethyloxiranyl)-1-methylenepropyl]-2-methyl-2-cyclohexen-1-one
CID 14191344
4-((3,3-Dimethyloxiran-2-yl)methyl)-4-methylcyclohex-2-en-1-one
CID 10726479
(1S,4S,6S,9Z,12R)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 101932774

Frequently Asked Questions

What is the IUPAC name of 7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one?
The IUPAC name of 7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one (CID 162786820) is 7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one.
What is the SMILES notation for 7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one?
The canonical SMILES for 7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one is CC1(CC2OC2(C)C)C=CC(=O)C2=C1CCC2.
What is the InChIKey of 7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one?
The InChIKey is YEGQKUOZINJXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-14(2)13(17-14)9-15(3)8-7-12(16)10-5-4-6-11(10)15/h7-8,13H,4-6,9H2,1-3H3.
What are the key properties of 7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one?
7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one has a molecular weight of 232.32 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3-dihydro-1H-inden-4-one is sourced from PubChem (CID 162786820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).