7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3,5,6-tetrahydro-1H-inden-4-one

C15H22O2 — CID 162786765

IUPAC7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3,5,6-tetrahydro-1H-inden-4-one
SMILESCC1(CC2OC2(C)C)CCC(=O)C2=C1CCC2
InChIInChI=1S/C15H22O2/c1-14(2)13(17-14)9-15(3)8-7-12(16)10-5-4-6-11(10)15/h13H,4-9H2,1-3H3
InChIKeyGIFWRNUQZZWQAN-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.40
Rot. Bonds2

About 7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3,5,6-tetrahydro-1H-inden-4-one

7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3,5,6-tetrahydro-1H-inden-4-one (PubChem CID 162786765) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3,5,6-tetrahydro-1H-inden-4-one.

Molecular Properties

Compound Name7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3,5,6-tetrahydro-1H-inden-4-one
PubChem CID162786765
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3,5,6-tetrahydro-1H-inden-4-one
SMILESCC1(CC2OC2(C)C)CCC(=O)C2=C1CCC2
InChIInChI=1S/C15H22O2/c1-14(2)13(17-14)9-15(3)8-7-12(16)10-5-4-6-11(10)15/h13H,4-9H2,1-3H3
InChIKeyGIFWRNUQZZWQAN-UHFFFAOYSA-N
XLogP3.40
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3,5,6-tetrahydro-1H-inden-4-one with MolForge

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Related Compounds

(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
(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
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
(1S,7aS)-7a-ethyl-4-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,6,7-tetrahydro-1H-inden-5-one
CID 134895564
4a-((3,3-dimethyloxiran-2-yl)methyl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one
CID 162786774
4-(2-(3,3-Dimethyloxiran-2-yl)ethyl)-4-methylcyclohex-2-en-1-one
CID 162786795
(3R,7R)-7-((3,3-dimethyloxiran-2-yl)methyl)-3,7-dimethyl-1,2,3,7-tetrahydro-4H-inden-4-one
CID 162786818
7-((3,3-dimethyloxiran-2-yl)methyl)-7-methyl-1,2,3,7-tetrahydro-4H-inden-4-one
CID 162786820
7a-((3,3-dimethyloxiran-2-yl)methyl)-1,2,3,6,7,7a-hexahydro-5H-inden-5-one
CID 162786841

Frequently Asked Questions

What is the IUPAC name of 7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3,5,6-tetrahydro-1H-inden-4-one?
The IUPAC name of 7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3,5,6-tetrahydro-1H-inden-4-one (CID 162786765) is 7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3,5,6-tetrahydro-1H-inden-4-one.
What is the SMILES notation for 7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3,5,6-tetrahydro-1H-inden-4-one?
The canonical SMILES for 7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3,5,6-tetrahydro-1H-inden-4-one is CC1(CC2OC2(C)C)CCC(=O)C2=C1CCC2.
What is the InChIKey of 7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3,5,6-tetrahydro-1H-inden-4-one?
The InChIKey is GIFWRNUQZZWQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-14(2)13(17-14)9-15(3)8-7-12(16)10-5-4-6-11(10)15/h13H,4-9H2,1-3H3.
What are the key properties of 7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3,5,6-tetrahydro-1H-inden-4-one?
7-[(3,3-dimethyloxiran-2-yl)methyl]-7-methyl-2,3,5,6-tetrahydro-1H-inden-4-one has a molecular weight of 234.34 g/mol, XLogP of 3.40, 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-2,3,5,6-tetrahydro-1H-inden-4-one is sourced from PubChem (CID 162786765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).