(E)-3-methyl-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one

C14H20O2 — CID 5373077

IUPAC(E)-3-methyl-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one
SMILESCC(=O)/C(C)=C/C12OC(C)=CC1CC2(C)C
InChIInChI=1S/C14H20O2/c1-9(11(3)15)7-14-12(6-10(2)16-14)8-13(14,4)5/h6-7,12H,8H2,1-5H3/b9-7+
InChIKeyYLKPNTZBHSMQGI-VQHVLOKHSA-N
MW220.31 g/mol
LogP3.24
Rot. Bonds2

About (E)-3-methyl-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one

(E)-3-methyl-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one (PubChem CID 5373077) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (E)-3-methyl-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-3-methyl-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one
PubChem CID5373077
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(E)-3-methyl-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one
SMILESCC(=O)/C(C)=C/C12OC(C)=CC1CC2(C)C
InChIInChI=1S/C14H20O2/c1-9(11(3)15)7-14-12(6-10(2)16-14)8-13(14,4)5/h6-7,12H,8H2,1-5H3/b9-7+
InChIKeyYLKPNTZBHSMQGI-VQHVLOKHSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,7,7-Trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one
CID 584553
3-Methyl-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)-but-3-en-2-one
CID 591097
3,7,7-Trimethyl-1-(3-oxo-but-1-enyl)-2-oxa-bicyclo[3.2.0]hept-3-en-6-one
CID 5372059
(Z)-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one
CID 5372060
(E)-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one
CID 6537009

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one?
The IUPAC name of (E)-3-methyl-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one (CID 5373077) is (E)-3-methyl-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one.
What is the SMILES notation for (E)-3-methyl-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one?
The canonical SMILES for (E)-3-methyl-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one is CC(=O)/C(C)=C/C12OC(C)=CC1CC2(C)C.
What is the InChIKey of (E)-3-methyl-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one?
The InChIKey is YLKPNTZBHSMQGI-VQHVLOKHSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(11(3)15)7-14-12(6-10(2)16-14)8-13(14,4)5/h6-7,12H,8H2,1-5H3/b9-7+.
What are the key properties of (E)-3-methyl-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one?
(E)-3-methyl-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one has a molecular weight of 220.31 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(3,7,7-trimethyl-2-oxabicyclo[3.2.0]hept-3-en-1-yl)but-3-en-2-one is sourced from PubChem (CID 5373077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).