(E)-4-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one

C13H20O2 — CID 6430868

IUPAC(E)-4-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@]12O[C@]1(C)CCCC2(C)C
InChIInChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3/b9-6+/t12-,13+/m1/s1
InChIKeyZTJZJYUGOJYHCU-RXFWDACYSA-N
MW208.30 g/mol
LogP2.87
Rot. Bonds2

About (E)-4-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one

(E)-4-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one (PubChem CID 6430868) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (E)-4-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one
PubChem CID6430868
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(E)-4-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@]12O[C@]1(C)CCCC2(C)C
InChIInChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3/b9-6+/t12-,13+/m1/s1
InChIKeyZTJZJYUGOJYHCU-RXFWDACYSA-N
XLogP2.87
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 ≤ 52.87
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one (CID 6430868) is (E)-4-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one is CC(=O)/C=C/[C@@]12O[C@]1(C)CCCC2(C)C.
What is the InChIKey of (E)-4-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one?
The InChIKey is ZTJZJYUGOJYHCU-RXFWDACYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(14)6-9-13-11(2,3)7-5-8-12(13,4)15-13/h6,9H,5,7-8H2,1-4H3/b9-6+/t12-,13+/m1/s1.
What are the key properties of (E)-4-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one?
(E)-4-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1S,6R)-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]but-3-en-2-one is sourced from PubChem (CID 6430868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).