(E)-1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one

C13H20O2 — CID 89306962

IUPAC(E)-1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1C(C)C2OC2CC1(C)C
InChIInChI=1S/C13H20O2/c1-5-6-9(14)11-8(2)12-10(15-12)7-13(11,3)4/h5-6,8,10-12H,7H2,1-4H3/b6-5+
InChIKeyVJZGPOMAWWFLPR-AATRIKPKSA-N
MW208.30 g/mol
LogP2.58
Rot. Bonds2

About (E)-1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one

(E)-1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one (PubChem CID 89306962) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (E)-1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one
PubChem CID89306962
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(E)-1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one
SMILESC/C=C/C(=O)C1C(C)C2OC2CC1(C)C
InChIInChI=1S/C13H20O2/c1-5-6-9(14)11-8(2)12-10(15-12)7-13(11,3)4/h5-6,8,10-12H,7H2,1-4H3/b6-5+
InChIKeyVJZGPOMAWWFLPR-AATRIKPKSA-N
XLogP2.58
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (E)-1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one with MolForge

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Launch Full Analysis

Related Compounds

4-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]hept-2-yl)-3-buten-2-one
CID 11041982
(1S,2R,4R,6S,8S,11R,12S,16S)-2,16-dimethyl-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadec-13-ene-9,15-dione
CID 162650407
(-)-Annuionone B
CID 101417753
Annuionone B
CID 24776721
1,5-Dimethyl-8-(3-oxobut-1-enyl)-6-oxabicyclo[3.2.1]octan-3-one
CID 162944691
4-(1,3,3-Trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl)but-3-en-2-one
CID 57031612
(E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one
CID 10954780
(E)-1-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-2-en-1-one
CID 10965729
(3E)-4-[(1R,2R,6S)-1,3,3-Trimethyl-7-oxabicyclo[4.1.0]hept-2-yl]-3-buten-2-one
CID 11031057
(E)-4-[(1S,2R,6R)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]but-3-en-2-one
CID 11171812
(E)-1-[(1R,2R,6S)-1,3,3-trimethyl-7-oxabicyclo[4.1.0]heptan-2-yl]pent-2-en-1-one
CID 134917614
(4aS,5R,8R,8aS)-5-methoxy-3,4a,8-trimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 135036603

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one (CID 89306962) is (E)-1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one is C/C=C/C(=O)C1C(C)C2OC2CC1(C)C.
What is the InChIKey of (E)-1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one?
The InChIKey is VJZGPOMAWWFLPR-AATRIKPKSA-N. The full InChI is InChI=1S/C13H20O2/c1-5-6-9(14)11-8(2)12-10(15-12)7-13(11,3)4/h5-6,8,10-12H,7H2,1-4H3/b6-5+.
What are the key properties of (E)-1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one?
(E)-1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4,4-trimethyl-7-oxabicyclo[4.1.0]heptan-3-yl)but-2-en-1-one is sourced from PubChem (CID 89306962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).