[(5E,6Z,8E)-8-(1,1-difluoroethyl)-5-ethylideneundeca-6,8-dien-4-yl] butanoate

C19H30F2O2 — CID 176967915

IUPAC[(5E,6Z,8E)-8-(1,1-difluoroethyl)-5-ethylideneundeca-6,8-dien-4-yl] butanoate
SMILESC/C=C(\C=C/C(=C\CC)C(C)(F)F)C(CCC)OC(=O)CCC
InChIInChI=1S/C19H30F2O2/c1-6-10-16(19(5,20)21)14-13-15(9-4)17(11-7-2)23-18(22)12-8-3/h9-10,13-14,17H,6-8,11-12H2,1-5H3/b14-13-,15-9+,16-10+
InChIKeyDKTDRIGYRVGCTD-SVCOELSASA-N
MW328.44 g/mol
LogP5.99
Rot. Bonds10

About [(5E,6Z,8E)-8-(1,1-difluoroethyl)-5-ethylideneundeca-6,8-dien-4-yl] butanoate

[(5E,6Z,8E)-8-(1,1-difluoroethyl)-5-ethylideneundeca-6,8-dien-4-yl] butanoate (PubChem CID 176967915) has the molecular formula C19H30F2O2 and a molecular weight of 328.44 g/mol. Its IUPAC name is [(5E,6Z,8E)-8-(1,1-difluoroethyl)-5-ethylideneundeca-6,8-dien-4-yl] butanoate.

Molecular Properties

Compound Name[(5E,6Z,8E)-8-(1,1-difluoroethyl)-5-ethylideneundeca-6,8-dien-4-yl] butanoate
PubChem CID176967915
Molecular FormulaC19H30F2O2
Molecular Weight328.44 g/mol
Exact Mass328.22
IUPAC Name[(5E,6Z,8E)-8-(1,1-difluoroethyl)-5-ethylideneundeca-6,8-dien-4-yl] butanoate
SMILESC/C=C(\C=C/C(=C\CC)C(C)(F)F)C(CCC)OC(=O)CCC
InChIInChI=1S/C19H30F2O2/c1-6-10-16(19(5,20)21)14-13-15(9-4)17(11-7-2)23-18(22)12-8-3/h9-10,13-14,17H,6-8,11-12H2,1-5H3/b14-13-,15-9+,16-10+
InChIKeyDKTDRIGYRVGCTD-SVCOELSASA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.44
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5E,6Z,8E)-8-(1,1-difluoroethyl)-5-ethylideneundeca-6,8-dien-4-yl] butanoate?
The IUPAC name of [(5E,6Z,8E)-8-(1,1-difluoroethyl)-5-ethylideneundeca-6,8-dien-4-yl] butanoate (CID 176967915) is [(5E,6Z,8E)-8-(1,1-difluoroethyl)-5-ethylideneundeca-6,8-dien-4-yl] butanoate.
What is the SMILES notation for [(5E,6Z,8E)-8-(1,1-difluoroethyl)-5-ethylideneundeca-6,8-dien-4-yl] butanoate?
The canonical SMILES for [(5E,6Z,8E)-8-(1,1-difluoroethyl)-5-ethylideneundeca-6,8-dien-4-yl] butanoate is C/C=C(\C=C/C(=C\CC)C(C)(F)F)C(CCC)OC(=O)CCC.
What is the InChIKey of [(5E,6Z,8E)-8-(1,1-difluoroethyl)-5-ethylideneundeca-6,8-dien-4-yl] butanoate?
The InChIKey is DKTDRIGYRVGCTD-SVCOELSASA-N. The full InChI is InChI=1S/C19H30F2O2/c1-6-10-16(19(5,20)21)14-13-15(9-4)17(11-7-2)23-18(22)12-8-3/h9-10,13-14,17H,6-8,11-12H2,1-5H3/b14-13-,15-9+,16-10+.
What are the key properties of [(5E,6Z,8E)-8-(1,1-difluoroethyl)-5-ethylideneundeca-6,8-dien-4-yl] butanoate?
[(5E,6Z,8E)-8-(1,1-difluoroethyl)-5-ethylideneundeca-6,8-dien-4-yl] butanoate has a molecular weight of 328.44 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,6Z,8E)-8-(1,1-difluoroethyl)-5-ethylideneundeca-6,8-dien-4-yl] butanoate is sourced from PubChem (CID 176967915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).