(3E)-3-(1-methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one

C11H16O3 — CID 59088437

IUPAC(3E)-3-(1-methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCOC/C(C)=C1\CCC2(C)OC2C1=O
InChIInChI=1S/C11H16O3/c1-7(6-13-3)8-4-5-11(2)10(14-11)9(8)12/h10H,4-6H2,1-3H3/b8-7+
InChIKeyHFSATUXUGUDGGI-BQYQJAHWSA-N
MW196.25 g/mol
LogP1.47
Rot. Bonds2

About (3E)-3-(1-methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one

(3E)-3-(1-methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one (PubChem CID 59088437) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3E)-3-(1-methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(3E)-3-(1-methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one
PubChem CID59088437
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(3E)-3-(1-methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one
SMILESCOC/C(C)=C1\CCC2(C)OC2C1=O
InChIInChI=1S/C11H16O3/c1-7(6-13-3)8-4-5-11(2)10(14-11)9(8)12/h10H,4-6H2,1-3H3/b8-7+
InChIKeyHFSATUXUGUDGGI-BQYQJAHWSA-N
XLogP1.47
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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
(1R,6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
CID 124301340
4-Methoxy-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
CID 59088432
(3E)-3-(1-hydroxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 59088446
3-(1-Methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 72512816
1-Prop-1-enyl-7-oxabicyclo[4.1.0]heptan-2-one
CID 141003684
(1S,6S)-1-(3-methylbut-2-enyl)-7-oxabicyclo[4.1.0]heptan-2-one
CID 25208327
(6S)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
CID 118701394
(1S,6R)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
CID 124301338
(1R,6R)-6-methyl-3-propan-2-ylidene-7-oxabicyclo[4.1.0]heptan-2-one
CID 124301339

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1-methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The IUPAC name of (3E)-3-(1-methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one (CID 59088437) is (3E)-3-(1-methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (3E)-3-(1-methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (3E)-3-(1-methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one is COC/C(C)=C1\CCC2(C)OC2C1=O.
What is the InChIKey of (3E)-3-(1-methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
The InChIKey is HFSATUXUGUDGGI-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H16O3/c1-7(6-13-3)8-4-5-11(2)10(14-11)9(8)12/h10H,4-6H2,1-3H3/b8-7+.
What are the key properties of (3E)-3-(1-methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one?
(3E)-3-(1-methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one has a molecular weight of 196.25 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1-methoxypropan-2-ylidene)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 59088437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).