1,3,4-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

C9H10O3 — CID 130027624

IUPAC1,3,4-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=C(C)C(=O)C2(C)OC2C1=O
InChIInChI=1S/C9H10O3/c1-4-5(2)7(11)9(3)8(12-9)6(4)10/h8H,1-3H3
InChIKeyLKTKZDYHFFXINM-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.63
Rot. Bonds

About 1,3,4-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione

1,3,4-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (PubChem CID 130027624) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 1,3,4-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.

Molecular Properties

Compound Name1,3,4-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
PubChem CID130027624
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name1,3,4-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
SMILESCC1=C(C)C(=O)C2(C)OC2C1=O
InChIInChI=1S/C9H10O3/c1-4-5(2)7(11)9(3)8(12-9)6(4)10/h8H,1-3H3
InChIKeyLKTKZDYHFFXINM-UHFFFAOYSA-N
XLogP0.63
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-Oxabicyclo4.1.0heptan-2-one, 6-methyl-3-(1-methylethylidene)-
CID 61942
Rotundifolone
CID 442497
(1S)-6-methyl-3-(propan-2-ylidene)-7-oxabicyclo[4.1.0]heptan-2-one
CID 13424081
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
1,3,6-Trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 122384664
(1R,6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
CID 124301340
1,3,4,6-Tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 58150492
1,3,4-Trimethyl-6-(3-methylbutyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 89060779
3-Methyl-6-prop-1-en-2-yl-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 139775745
Ethane;1,3,4,6-tetramethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione
CID 143772016
(6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
CID 118701394

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The IUPAC name of 1,3,4-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione (CID 130027624) is 1,3,4-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione.
What is the SMILES notation for 1,3,4-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The canonical SMILES for 1,3,4-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is CC1=C(C)C(=O)C2(C)OC2C1=O.
What is the InChIKey of 1,3,4-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
The InChIKey is LKTKZDYHFFXINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-4-5(2)7(11)9(3)8(12-9)6(4)10/h8H,1-3H3.
What are the key properties of 1,3,4-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione?
1,3,4-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione has a molecular weight of 166.18 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethyl-7-oxabicyclo[4.1.0]hept-3-ene-2,5-dione is sourced from PubChem (CID 130027624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).