3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one

C10H12O2 — CID 139775745

IUPAC3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC=C(C)C12CC=C(C)C(=O)C1O2
InChIInChI=1S/C10H12O2/c1-6(2)10-5-4-7(3)8(11)9(10)12-10/h4,9H,1,5H2,2-3H3
InChIKeyKAGPMQAQVUXXLY-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.62
Rot. Bonds1

About 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one

3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 139775745) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID139775745
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESC=C(C)C12CC=C(C)C(=O)C1O2
InChIInChI=1S/C10H12O2/c1-6(2)10-5-4-7(3)8(11)9(10)12-10/h4,9H,1,5H2,2-3H3
InChIKeyKAGPMQAQVUXXLY-UHFFFAOYSA-N
XLogP1.62
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,8-Dimethyl-5-prop-2-enyl-1-oxaspiro[2.5]octa-5,7-dien-4-one
CID 16112349
2,6-Dimethyl-2,3-epoxy-p-benzoquinone
CID 86143669
(1S,6R)-1,3-dimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 164675930
1,3-Dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
CID 71370339
1,3,6-Trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 122384664
1,3,4-Trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 130027624
1-(7-Oxabicyclo[4.1.0]hept-3-en-1-yl)propan-1-one
CID 21558866
1-(7-Oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one
CID 140997049
5-Methoxy-3-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 163686107
3-Methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 177745697
2,2,5,6-Tetramethyl-7-oxabicyclo[4.1.0]hept-4-en-3-one
CID 10329660
(1S,5S)-1,3-dimethyl-6-oxabicyclo[3.1.0]hex-3-en-2-one
CID 10374460

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 139775745) is 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one is C=C(C)C12CC=C(C)C(=O)C1O2.
What is the InChIKey of 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is KAGPMQAQVUXXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-6(2)10-5-4-7(3)8(11)9(10)12-10/h4,9H,1,5H2,2-3H3.
What are the key properties of 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 164.20 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 139775745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).