(E)-4-(2,5,5-trimethyl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl)pent-3-en-2-one

C14H20O3 — CID 5363815

IUPAC(E)-4-(2,5,5-trimethyl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl)pent-3-en-2-one
SMILESCC(=O)/C=C(\C)C12OC1(C)C1OC1CC2(C)C
InChIInChI=1S/C14H20O3/c1-8(6-9(2)15)14-12(3,4)7-10-11(16-10)13(14,5)17-14/h6,10-11H,7H2,1-5H3/b8-6+
InChIKeyWUEBWCZQUUAVBJ-SOFGYWHQSA-N
MW236.31 g/mol
LogP2.25
Rot. Bonds2

About (E)-4-(2,5,5-trimethyl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl)pent-3-en-2-one

(E)-4-(2,5,5-trimethyl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl)pent-3-en-2-one (PubChem CID 5363815) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (E)-4-(2,5,5-trimethyl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2,5,5-trimethyl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl)pent-3-en-2-one
PubChem CID5363815
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(E)-4-(2,5,5-trimethyl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl)pent-3-en-2-one
SMILESCC(=O)/C=C(\C)C12OC1(C)C1OC1CC2(C)C
InChIInChI=1S/C14H20O3/c1-8(6-9(2)15)14-12(3,4)7-10-11(16-10)13(14,5)17-14/h6,10-11H,7H2,1-5H3/b8-6+
InChIKeyWUEBWCZQUUAVBJ-SOFGYWHQSA-N
XLogP2.25
TPSA42.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,5,5-trimethyl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl)pent-3-en-2-one?
The IUPAC name of (E)-4-(2,5,5-trimethyl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl)pent-3-en-2-one (CID 5363815) is (E)-4-(2,5,5-trimethyl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl)pent-3-en-2-one.
What is the SMILES notation for (E)-4-(2,5,5-trimethyl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl)pent-3-en-2-one?
The canonical SMILES for (E)-4-(2,5,5-trimethyl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl)pent-3-en-2-one is CC(=O)/C=C(\C)C12OC1(C)C1OC1CC2(C)C.
What is the InChIKey of (E)-4-(2,5,5-trimethyl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl)pent-3-en-2-one?
The InChIKey is WUEBWCZQUUAVBJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H20O3/c1-8(6-9(2)15)14-12(3,4)7-10-11(16-10)13(14,5)17-14/h6,10-11H,7H2,1-5H3/b8-6+.
What are the key properties of (E)-4-(2,5,5-trimethyl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl)pent-3-en-2-one?
(E)-4-(2,5,5-trimethyl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl)pent-3-en-2-one has a molecular weight of 236.31 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,5,5-trimethyl-3,8-dioxatricyclo[5.1.0.02,4]octan-4-yl)pent-3-en-2-one is sourced from PubChem (CID 5363815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).