1,5-dimethyl-6-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-3-one;ethane

C13H22O2 — CID 143197084

IUPAC1,5-dimethyl-6-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-3-one;ethane
SMILESCC.CC1=CC(=O)CC2(C)OC12C(C)C
InChIInChI=1S/C11H16O2.C2H6/c1-7(2)11-8(3)5-9(12)6-10(11,4)13-11;1-2/h5,7H,6H2,1-4H3;1-2H3
InChIKeyZERGSNRZYJAIDK-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.12
Rot. Bonds1

About 1,5-dimethyl-6-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-3-one;ethane

1,5-dimethyl-6-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-3-one;ethane (PubChem CID 143197084) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1,5-dimethyl-6-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-3-one;ethane.

Molecular Properties

Compound Name1,5-dimethyl-6-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-3-one;ethane
PubChem CID143197084
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1,5-dimethyl-6-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-3-one;ethane
SMILESCC.CC1=CC(=O)CC2(C)OC12C(C)C
InChIInChI=1S/C11H16O2.C2H6/c1-7(2)11-8(3)5-9(12)6-10(11,4)13-11;1-2/h5,7H,6H2,1-4H3;1-2H3
InChIKeyZERGSNRZYJAIDK-UHFFFAOYSA-N
XLogP3.12
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.12
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

3,4,4,6,6-pentamethylcyclohept-2-en-1-one
CID 145158727
2-hydroxy-2,6,6,10-tetramethyl-1-oxaspiro[4.5]dec-9-en-8-one
CID 85290962
4,4-difluoro-3-methylcyclohex-2-en-1-one
CID 170721056
(4S)-4-hydroxy-4-[(3R)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 14135402
4-hydroxy-4-[(E)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 5280654
4-hydroxy-4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
CID 14135401
(4R)-4-hydroxy-4-[(3R)-3-hydroxybut-1-enyl]-3,5,5-trimethylcyclohex-2-en-1-one
CID 162958923
copper;3,5,5-trimethylcyclohex-2-en-1-one
CID 159197874
CID 70522560
CID 70522560
(6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one
CID 11564556
6-hydroxy-5,6-dimethylcyclohex-4-ene-1,3-dione
CID 12768990
3-amino-5,5-dimethylcyclohex-2-en-1-one;hydrobromide
CID 67510926

Frequently Asked Questions

What is the IUPAC name of 1,5-dimethyl-6-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-3-one;ethane?
The IUPAC name of 1,5-dimethyl-6-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-3-one;ethane (CID 143197084) is 1,5-dimethyl-6-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-3-one;ethane.
What is the SMILES notation for 1,5-dimethyl-6-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-3-one;ethane?
The canonical SMILES for 1,5-dimethyl-6-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-3-one;ethane is CC.CC1=CC(=O)CC2(C)OC12C(C)C.
What is the InChIKey of 1,5-dimethyl-6-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-3-one;ethane?
The InChIKey is ZERGSNRZYJAIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2.C2H6/c1-7(2)11-8(3)5-9(12)6-10(11,4)13-11;1-2/h5,7H,6H2,1-4H3;1-2H3.
What are the key properties of 1,5-dimethyl-6-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-3-one;ethane?
1,5-dimethyl-6-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-3-one;ethane has a molecular weight of 210.32 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethyl-6-propan-2-yl-7-oxabicyclo[4.1.0]hept-4-en-3-one;ethane is sourced from PubChem (CID 143197084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).