(3Z,5Z,10E,12Z)-2,10-dimethyl-9-methylidene-11-[(2E)-1,1,1-trifluoropenta-2,4-dien-2-yl]-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one

C21H23F3O2 — CID 145218625

IUPAC(3Z,5Z,10E,12Z)-2,10-dimethyl-9-methylidene-11-[(2E)-1,1,1-trifluoropenta-2,4-dien-2-yl]-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one
SMILESC=C/C=C(C1=C(/C)C(=C)C(=O)C/C=C\C=C/C(C)OC/C=C\1)/C(F)(F)F
InChIInChI=1S/C21H23F3O2/c1-5-10-19(21(22,23)24)18-12-9-14-26-15(2)11-7-6-8-13-20(25)17(4)16(18)3/h5-12,15H,1,4,13-14H2,2-3H3/b8-6-,11-7-,12-9-,18-16+,19-10+
InChIKeyPWSUQRMKYDUBRK-TXNQKIFMSA-N
MW364.41 g/mol
LogP5.58
Rot. Bonds2

About (3Z,5Z,10E,12Z)-2,10-dimethyl-9-methylidene-11-[(2E)-1,1,1-trifluoropenta-2,4-dien-2-yl]-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one

(3Z,5Z,10E,12Z)-2,10-dimethyl-9-methylidene-11-[(2E)-1,1,1-trifluoropenta-2,4-dien-2-yl]-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one (PubChem CID 145218625) has the molecular formula C21H23F3O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is (3Z,5Z,10E,12Z)-2,10-dimethyl-9-methylidene-11-[(2E)-1,1,1-trifluoropenta-2,4-dien-2-yl]-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one.

Molecular Properties

Compound Name(3Z,5Z,10E,12Z)-2,10-dimethyl-9-methylidene-11-[(2E)-1,1,1-trifluoropenta-2,4-dien-2-yl]-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one
PubChem CID145218625
Molecular FormulaC21H23F3O2
Molecular Weight364.41 g/mol
Exact Mass364.17
IUPAC Name(3Z,5Z,10E,12Z)-2,10-dimethyl-9-methylidene-11-[(2E)-1,1,1-trifluoropenta-2,4-dien-2-yl]-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one
SMILESC=C/C=C(C1=C(/C)C(=C)C(=O)C/C=C\C=C/C(C)OC/C=C\1)/C(F)(F)F
InChIInChI=1S/C21H23F3O2/c1-5-10-19(21(22,23)24)18-12-9-14-26-15(2)11-7-6-8-13-20(25)17(4)16(18)3/h5-12,15H,1,4,13-14H2,2-3H3/b8-6-,11-7-,12-9-,18-16+,19-10+
InChIKeyPWSUQRMKYDUBRK-TXNQKIFMSA-N
XLogP5.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.41
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3Z,5Z,10E,12Z)-2,10-dimethyl-9-methylidene-11-[(2E)-1,1,1-trifluoropenta-2,4-dien-2-yl]-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,10E,12Z)-2,10-dimethyl-9-methylidene-11-[(2E)-1,1,1-trifluoropenta-2,4-dien-2-yl]-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one?
The IUPAC name of (3Z,5Z,10E,12Z)-2,10-dimethyl-9-methylidene-11-[(2E)-1,1,1-trifluoropenta-2,4-dien-2-yl]-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one (CID 145218625) is (3Z,5Z,10E,12Z)-2,10-dimethyl-9-methylidene-11-[(2E)-1,1,1-trifluoropenta-2,4-dien-2-yl]-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one.
What is the SMILES notation for (3Z,5Z,10E,12Z)-2,10-dimethyl-9-methylidene-11-[(2E)-1,1,1-trifluoropenta-2,4-dien-2-yl]-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one?
The canonical SMILES for (3Z,5Z,10E,12Z)-2,10-dimethyl-9-methylidene-11-[(2E)-1,1,1-trifluoropenta-2,4-dien-2-yl]-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one is C=C/C=C(C1=C(/C)C(=C)C(=O)C/C=C\C=C/C(C)OC/C=C\1)/C(F)(F)F.
What is the InChIKey of (3Z,5Z,10E,12Z)-2,10-dimethyl-9-methylidene-11-[(2E)-1,1,1-trifluoropenta-2,4-dien-2-yl]-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one?
The InChIKey is PWSUQRMKYDUBRK-TXNQKIFMSA-N. The full InChI is InChI=1S/C21H23F3O2/c1-5-10-19(21(22,23)24)18-12-9-14-26-15(2)11-7-6-8-13-20(25)17(4)16(18)3/h5-12,15H,1,4,13-14H2,2-3H3/b8-6-,11-7-,12-9-,18-16+,19-10+.
What are the key properties of (3Z,5Z,10E,12Z)-2,10-dimethyl-9-methylidene-11-[(2E)-1,1,1-trifluoropenta-2,4-dien-2-yl]-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one?
(3Z,5Z,10E,12Z)-2,10-dimethyl-9-methylidene-11-[(2E)-1,1,1-trifluoropenta-2,4-dien-2-yl]-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one has a molecular weight of 364.41 g/mol, XLogP of 5.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z,10E,12Z)-2,10-dimethyl-9-methylidene-11-[(2E)-1,1,1-trifluoropenta-2,4-dien-2-yl]-1-oxacyclotetradeca-3,5,10,12-tetraen-8-one is sourced from PubChem (CID 145218625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).