4-ethyl-8,12-dimethyl-10-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-11-one

C17H22O2 — CID 134345895

IUPAC4-ethyl-8,12-dimethyl-10-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-11-one
SMILESC=C1C(=O)C(C)=C2OCC(CC)C3CCC(C)C1=C23
InChIInChI=1S/C17H22O2/c1-5-12-8-19-17-11(4)16(18)10(3)14-9(2)6-7-13(12)15(14)17/h9,12-13H,3,5-8H2,1-2,4H3
InChIKeyCSUXBQKUZYRXPQ-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.80
Rot. Bonds1

About 4-ethyl-8,12-dimethyl-10-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-11-one

4-ethyl-8,12-dimethyl-10-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-11-one (PubChem CID 134345895) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is 4-ethyl-8,12-dimethyl-10-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-11-one.

Molecular Properties

Compound Name4-ethyl-8,12-dimethyl-10-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-11-one
PubChem CID134345895
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Name4-ethyl-8,12-dimethyl-10-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-11-one
SMILESC=C1C(=O)C(C)=C2OCC(CC)C3CCC(C)C1=C23
InChIInChI=1S/C17H22O2/c1-5-12-8-19-17-11(4)16(18)10(3)14-9(2)6-7-13(12)15(14)17/h9,12-13H,3,5-8H2,1-2,4H3
InChIKeyCSUXBQKUZYRXPQ-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.80
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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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-8,12-dimethyl-10-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-11-one?
The IUPAC name of 4-ethyl-8,12-dimethyl-10-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-11-one (CID 134345895) is 4-ethyl-8,12-dimethyl-10-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-11-one.
What is the SMILES notation for 4-ethyl-8,12-dimethyl-10-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-11-one?
The canonical SMILES for 4-ethyl-8,12-dimethyl-10-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-11-one is C=C1C(=O)C(C)=C2OCC(CC)C3CCC(C)C1=C23.
What is the InChIKey of 4-ethyl-8,12-dimethyl-10-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-11-one?
The InChIKey is CSUXBQKUZYRXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2/c1-5-12-8-19-17-11(4)16(18)10(3)14-9(2)6-7-13(12)15(14)17/h9,12-13H,3,5-8H2,1-2,4H3.
What are the key properties of 4-ethyl-8,12-dimethyl-10-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-11-one?
4-ethyl-8,12-dimethyl-10-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-11-one has a molecular weight of 258.36 g/mol, XLogP of 3.80, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-8,12-dimethyl-10-methylidene-2-oxatricyclo[7.3.1.05,13]trideca-1(12),9(13)-dien-11-one is sourced from PubChem (CID 134345895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).