(9Z,11E)-11-(2-cyclopropylethynyl)-3-ethoxy-13-methylidenespiro[5.8]tetradeca-9,11-dien-14-one

C22H28O2 — CID 122550046

IUPAC(9Z,11E)-11-(2-cyclopropylethynyl)-3-ethoxy-13-methylidenespiro[5.8]tetradeca-9,11-dien-14-one
SMILESC=C1/C=C(C#CC2CC2)\C=C/CCC2(CCC(OCC)CC2)C1=O
InChIInChI=1S/C22H28O2/c1-3-24-20-11-14-22(15-12-20)13-5-4-6-19(10-9-18-7-8-18)16-17(2)21(22)23/h4,6,16,18,20H,2-3,5,7-8,11-15H2,1H3/b6-4-,19-16+
InChIKeyLVOHNHXXVKGUCN-WAAFZMCHSA-N
MW324.46 g/mol
LogP4.77
Rot. Bonds2

About (9Z,11E)-11-(2-cyclopropylethynyl)-3-ethoxy-13-methylidenespiro[5.8]tetradeca-9,11-dien-14-one

(9Z,11E)-11-(2-cyclopropylethynyl)-3-ethoxy-13-methylidenespiro[5.8]tetradeca-9,11-dien-14-one (PubChem CID 122550046) has the molecular formula C22H28O2 and a molecular weight of 324.46 g/mol. Its IUPAC name is (9Z,11E)-11-(2-cyclopropylethynyl)-3-ethoxy-13-methylidenespiro[5.8]tetradeca-9,11-dien-14-one.

Molecular Properties

Compound Name(9Z,11E)-11-(2-cyclopropylethynyl)-3-ethoxy-13-methylidenespiro[5.8]tetradeca-9,11-dien-14-one
PubChem CID122550046
Molecular FormulaC22H28O2
Molecular Weight324.46 g/mol
Exact Mass324.21
IUPAC Name(9Z,11E)-11-(2-cyclopropylethynyl)-3-ethoxy-13-methylidenespiro[5.8]tetradeca-9,11-dien-14-one
SMILESC=C1/C=C(C#CC2CC2)\C=C/CCC2(CCC(OCC)CC2)C1=O
InChIInChI=1S/C22H28O2/c1-3-24-20-11-14-22(15-12-20)13-5-4-6-19(10-9-18-7-8-18)16-17(2)21(22)23/h4,6,16,18,20H,2-3,5,7-8,11-15H2,1H3/b6-4-,19-16+
InChIKeyLVOHNHXXVKGUCN-WAAFZMCHSA-N
XLogP4.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9Z,11E)-11-(2-cyclopropylethynyl)-3-ethoxy-13-methylidenespiro[5.8]tetradeca-9,11-dien-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (9Z,11E)-11-(2-cyclopropylethynyl)-3-ethoxy-13-methylidenespiro[5.8]tetradeca-9,11-dien-14-one?
The IUPAC name of (9Z,11E)-11-(2-cyclopropylethynyl)-3-ethoxy-13-methylidenespiro[5.8]tetradeca-9,11-dien-14-one (CID 122550046) is (9Z,11E)-11-(2-cyclopropylethynyl)-3-ethoxy-13-methylidenespiro[5.8]tetradeca-9,11-dien-14-one.
What is the SMILES notation for (9Z,11E)-11-(2-cyclopropylethynyl)-3-ethoxy-13-methylidenespiro[5.8]tetradeca-9,11-dien-14-one?
The canonical SMILES for (9Z,11E)-11-(2-cyclopropylethynyl)-3-ethoxy-13-methylidenespiro[5.8]tetradeca-9,11-dien-14-one is C=C1/C=C(C#CC2CC2)\C=C/CCC2(CCC(OCC)CC2)C1=O.
What is the InChIKey of (9Z,11E)-11-(2-cyclopropylethynyl)-3-ethoxy-13-methylidenespiro[5.8]tetradeca-9,11-dien-14-one?
The InChIKey is LVOHNHXXVKGUCN-WAAFZMCHSA-N. The full InChI is InChI=1S/C22H28O2/c1-3-24-20-11-14-22(15-12-20)13-5-4-6-19(10-9-18-7-8-18)16-17(2)21(22)23/h4,6,16,18,20H,2-3,5,7-8,11-15H2,1H3/b6-4-,19-16+.
What are the key properties of (9Z,11E)-11-(2-cyclopropylethynyl)-3-ethoxy-13-methylidenespiro[5.8]tetradeca-9,11-dien-14-one?
(9Z,11E)-11-(2-cyclopropylethynyl)-3-ethoxy-13-methylidenespiro[5.8]tetradeca-9,11-dien-14-one has a molecular weight of 324.46 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,11E)-11-(2-cyclopropylethynyl)-3-ethoxy-13-methylidenespiro[5.8]tetradeca-9,11-dien-14-one is sourced from PubChem (CID 122550046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).