(3Z,5Z,10Z,12Z)-5-ethyl-6-[(Z)-3-fluoroprop-1-enyl]-9,9-dimethyl-7-methylidene-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one

C21H27FO2 — CID 145218689

IUPAC(3Z,5Z,10Z,12Z)-5-ethyl-6-[(Z)-3-fluoroprop-1-enyl]-9,9-dimethyl-7-methylidene-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one
SMILESC=C1C(=O)C(C)(C)/C=C\C=C/COC/C=C\C(CC)=C1\C=C/CF
InChIInChI=1S/C21H27FO2/c1-5-18-11-10-16-24-15-8-6-7-13-21(3,4)20(23)17(2)19(18)12-9-14-22/h6-13H,2,5,14-16H2,1,3-4H3/b8-6-,11-10-,12-9-,13-7-,19-18-
InChIKeyIYKGTHPWXOWUQL-NFGMCDDYSA-N
MW330.44 g/mol
LogP5.07
Rot. Bonds3

About (3Z,5Z,10Z,12Z)-5-ethyl-6-[(Z)-3-fluoroprop-1-enyl]-9,9-dimethyl-7-methylidene-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one

(3Z,5Z,10Z,12Z)-5-ethyl-6-[(Z)-3-fluoroprop-1-enyl]-9,9-dimethyl-7-methylidene-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one (PubChem CID 145218689) has the molecular formula C21H27FO2 and a molecular weight of 330.44 g/mol. Its IUPAC name is (3Z,5Z,10Z,12Z)-5-ethyl-6-[(Z)-3-fluoroprop-1-enyl]-9,9-dimethyl-7-methylidene-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one.

Molecular Properties

Compound Name(3Z,5Z,10Z,12Z)-5-ethyl-6-[(Z)-3-fluoroprop-1-enyl]-9,9-dimethyl-7-methylidene-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one
PubChem CID145218689
Molecular FormulaC21H27FO2
Molecular Weight330.44 g/mol
Exact Mass330.20
IUPAC Name(3Z,5Z,10Z,12Z)-5-ethyl-6-[(Z)-3-fluoroprop-1-enyl]-9,9-dimethyl-7-methylidene-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one
SMILESC=C1C(=O)C(C)(C)/C=C\C=C/COC/C=C\C(CC)=C1\C=C/CF
InChIInChI=1S/C21H27FO2/c1-5-18-11-10-16-24-15-8-6-7-13-21(3,4)20(23)17(2)19(18)12-9-14-22/h6-13H,2,5,14-16H2,1,3-4H3/b8-6-,11-10-,12-9-,13-7-,19-18-
InChIKeyIYKGTHPWXOWUQL-NFGMCDDYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z,5Z,10Z,12Z)-5-ethyl-6-[(Z)-3-fluoroprop-1-enyl]-9,9-dimethyl-7-methylidene-1-oxacyclotetradeca-3,5,10,12-tetraen-8-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 (3Z,5Z,10Z,12Z)-5-ethyl-6-[(Z)-3-fluoroprop-1-enyl]-9,9-dimethyl-7-methylidene-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one?
The IUPAC name of (3Z,5Z,10Z,12Z)-5-ethyl-6-[(Z)-3-fluoroprop-1-enyl]-9,9-dimethyl-7-methylidene-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one (CID 145218689) is (3Z,5Z,10Z,12Z)-5-ethyl-6-[(Z)-3-fluoroprop-1-enyl]-9,9-dimethyl-7-methylidene-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one.
What is the SMILES notation for (3Z,5Z,10Z,12Z)-5-ethyl-6-[(Z)-3-fluoroprop-1-enyl]-9,9-dimethyl-7-methylidene-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one?
The canonical SMILES for (3Z,5Z,10Z,12Z)-5-ethyl-6-[(Z)-3-fluoroprop-1-enyl]-9,9-dimethyl-7-methylidene-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one is C=C1C(=O)C(C)(C)/C=C\C=C/COC/C=C\C(CC)=C1\C=C/CF.
What is the InChIKey of (3Z,5Z,10Z,12Z)-5-ethyl-6-[(Z)-3-fluoroprop-1-enyl]-9,9-dimethyl-7-methylidene-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one?
The InChIKey is IYKGTHPWXOWUQL-NFGMCDDYSA-N. The full InChI is InChI=1S/C21H27FO2/c1-5-18-11-10-16-24-15-8-6-7-13-21(3,4)20(23)17(2)19(18)12-9-14-22/h6-13H,2,5,14-16H2,1,3-4H3/b8-6-,11-10-,12-9-,13-7-,19-18-.
What are the key properties of (3Z,5Z,10Z,12Z)-5-ethyl-6-[(Z)-3-fluoroprop-1-enyl]-9,9-dimethyl-7-methylidene-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one?
(3Z,5Z,10Z,12Z)-5-ethyl-6-[(Z)-3-fluoroprop-1-enyl]-9,9-dimethyl-7-methylidene-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one has a molecular weight of 330.44 g/mol, XLogP of 5.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z,10Z,12Z)-5-ethyl-6-[(Z)-3-fluoroprop-1-enyl]-9,9-dimethyl-7-methylidene-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one is sourced from PubChem (CID 145218689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).