(4Z,5Z)-4-[1-(2-methoxyethoxy)propan-2-ylidene]-3-methylidene-7-(trifluoromethyl)octa-5,7-dien-2-one

C16H21F3O3 — CID 144723068

IUPAC(4Z,5Z)-4-[1-(2-methoxyethoxy)propan-2-ylidene]-3-methylidene-7-(trifluoromethyl)octa-5,7-dien-2-one
SMILESC=C(C(C)=O)C(/C=C\C(=C)C(F)(F)F)=C(/C)COCCOC
InChIInChI=1S/C16H21F3O3/c1-11(10-22-9-8-21-5)15(13(3)14(4)20)7-6-12(2)16(17,18)19/h6-7H,2-3,8-10H2,1,4-5H3/b7-6-,15-11-
InChIKeyFBVYSBFOPKLQRZ-VQJSAQCOSA-N
MW318.34 g/mol
LogP3.79
Rot. Bonds9

About (4Z,5Z)-4-[1-(2-methoxyethoxy)propan-2-ylidene]-3-methylidene-7-(trifluoromethyl)octa-5,7-dien-2-one

(4Z,5Z)-4-[1-(2-methoxyethoxy)propan-2-ylidene]-3-methylidene-7-(trifluoromethyl)octa-5,7-dien-2-one (PubChem CID 144723068) has the molecular formula C16H21F3O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is (4Z,5Z)-4-[1-(2-methoxyethoxy)propan-2-ylidene]-3-methylidene-7-(trifluoromethyl)octa-5,7-dien-2-one.

Molecular Properties

Compound Name(4Z,5Z)-4-[1-(2-methoxyethoxy)propan-2-ylidene]-3-methylidene-7-(trifluoromethyl)octa-5,7-dien-2-one
PubChem CID144723068
Molecular FormulaC16H21F3O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name(4Z,5Z)-4-[1-(2-methoxyethoxy)propan-2-ylidene]-3-methylidene-7-(trifluoromethyl)octa-5,7-dien-2-one
SMILESC=C(C(C)=O)C(/C=C\C(=C)C(F)(F)F)=C(/C)COCCOC
InChIInChI=1S/C16H21F3O3/c1-11(10-22-9-8-21-5)15(13(3)14(4)20)7-6-12(2)16(17,18)19/h6-7H,2-3,8-10H2,1,4-5H3/b7-6-,15-11-
InChIKeyFBVYSBFOPKLQRZ-VQJSAQCOSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,5Z)-4-[1-(2-methoxyethoxy)propan-2-ylidene]-3-methylidene-7-(trifluoromethyl)octa-5,7-dien-2-one?
The IUPAC name of (4Z,5Z)-4-[1-(2-methoxyethoxy)propan-2-ylidene]-3-methylidene-7-(trifluoromethyl)octa-5,7-dien-2-one (CID 144723068) is (4Z,5Z)-4-[1-(2-methoxyethoxy)propan-2-ylidene]-3-methylidene-7-(trifluoromethyl)octa-5,7-dien-2-one.
What is the SMILES notation for (4Z,5Z)-4-[1-(2-methoxyethoxy)propan-2-ylidene]-3-methylidene-7-(trifluoromethyl)octa-5,7-dien-2-one?
The canonical SMILES for (4Z,5Z)-4-[1-(2-methoxyethoxy)propan-2-ylidene]-3-methylidene-7-(trifluoromethyl)octa-5,7-dien-2-one is C=C(C(C)=O)C(/C=C\C(=C)C(F)(F)F)=C(/C)COCCOC.
What is the InChIKey of (4Z,5Z)-4-[1-(2-methoxyethoxy)propan-2-ylidene]-3-methylidene-7-(trifluoromethyl)octa-5,7-dien-2-one?
The InChIKey is FBVYSBFOPKLQRZ-VQJSAQCOSA-N. The full InChI is InChI=1S/C16H21F3O3/c1-11(10-22-9-8-21-5)15(13(3)14(4)20)7-6-12(2)16(17,18)19/h6-7H,2-3,8-10H2,1,4-5H3/b7-6-,15-11-.
What are the key properties of (4Z,5Z)-4-[1-(2-methoxyethoxy)propan-2-ylidene]-3-methylidene-7-(trifluoromethyl)octa-5,7-dien-2-one?
(4Z,5Z)-4-[1-(2-methoxyethoxy)propan-2-ylidene]-3-methylidene-7-(trifluoromethyl)octa-5,7-dien-2-one has a molecular weight of 318.34 g/mol, XLogP of 3.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5Z)-4-[1-(2-methoxyethoxy)propan-2-ylidene]-3-methylidene-7-(trifluoromethyl)octa-5,7-dien-2-one is sourced from PubChem (CID 144723068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).