2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-4-yl]oxyethyl prop-2-enoate

C20H25FO3 — CID 145122528

IUPAC2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-4-yl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCO/C(=C\C(=C)C(=C)/C(F)=C\C(=C)C)C(=C)CC
InChIInChI=1S/C20H25FO3/c1-8-15(5)19(23-10-11-24-20(22)9-2)13-16(6)17(7)18(21)12-14(3)4/h9,12-13H,2-3,5-8,10-11H2,1,4H3/b18-12+,19-13+
InChIKeyYWNFYVNSYDYADY-KLCVKJMQSA-N
MW332.42 g/mol
LogP5.12
Rot. Bonds11

About 2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-4-yl]oxyethyl prop-2-enoate

2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-4-yl]oxyethyl prop-2-enoate (PubChem CID 145122528) has the molecular formula C20H25FO3 and a molecular weight of 332.42 g/mol. Its IUPAC name is 2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-4-yl]oxyethyl prop-2-enoate.

Molecular Properties

Compound Name2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-4-yl]oxyethyl prop-2-enoate
PubChem CID145122528
Molecular FormulaC20H25FO3
Molecular Weight332.42 g/mol
Exact Mass332.18
IUPAC Name2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-4-yl]oxyethyl prop-2-enoate
SMILESC=CC(=O)OCCO/C(=C\C(=C)C(=C)/C(F)=C\C(=C)C)C(=C)CC
InChIInChI=1S/C20H25FO3/c1-8-15(5)19(23-10-11-24-20(22)9-2)13-16(6)17(7)18(21)12-14(3)4/h9,12-13H,2-3,5-8,10-11H2,1,4H3/b18-12+,19-13+
InChIKeyYWNFYVNSYDYADY-KLCVKJMQSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-4-yl]oxyethyl prop-2-enoate 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 2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-4-yl]oxyethyl prop-2-enoate?
The IUPAC name of 2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-4-yl]oxyethyl prop-2-enoate (CID 145122528) is 2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-4-yl]oxyethyl prop-2-enoate.
What is the SMILES notation for 2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-4-yl]oxyethyl prop-2-enoate?
The canonical SMILES for 2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-4-yl]oxyethyl prop-2-enoate is C=CC(=O)OCCO/C(=C\C(=C)C(=C)/C(F)=C\C(=C)C)C(=C)CC.
What is the InChIKey of 2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-4-yl]oxyethyl prop-2-enoate?
The InChIKey is YWNFYVNSYDYADY-KLCVKJMQSA-N. The full InChI is InChI=1S/C20H25FO3/c1-8-15(5)19(23-10-11-24-20(22)9-2)13-16(6)17(7)18(21)12-14(3)4/h9,12-13H,2-3,5-8,10-11H2,1,4H3/b18-12+,19-13+.
What are the key properties of 2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-4-yl]oxyethyl prop-2-enoate?
2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-4-yl]oxyethyl prop-2-enoate has a molecular weight of 332.42 g/mol, XLogP of 5.12, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E,8E)-8-fluoro-10-methyl-3,6,7-trimethylideneundeca-4,8,10-trien-4-yl]oxyethyl prop-2-enoate is sourced from PubChem (CID 145122528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).