(3Z,4E)-2-ethoxy-3-(ethoxymethylidene)-5-fluoro-4-methylhepta-1,4-diene

C13H21FO2 — CID 142462037

IUPAC(3Z,4E)-2-ethoxy-3-(ethoxymethylidene)-5-fluoro-4-methylhepta-1,4-diene
SMILESC=C(OCC)C(=C\OCC)/C(C)=C(/F)CC
InChIInChI=1S/C13H21FO2/c1-6-13(14)10(4)12(9-15-7-2)11(5)16-8-3/h9H,5-8H2,1-4H3/b12-9-,13-10+
InChIKeyBKXVDXLFICPAAQ-TVRQEHKRSA-N
MW228.31 g/mol
LogP4.11
Rot. Bonds7

About (3Z,4E)-2-ethoxy-3-(ethoxymethylidene)-5-fluoro-4-methylhepta-1,4-diene

(3Z,4E)-2-ethoxy-3-(ethoxymethylidene)-5-fluoro-4-methylhepta-1,4-diene (PubChem CID 142462037) has the molecular formula C13H21FO2 and a molecular weight of 228.31 g/mol. Its IUPAC name is (3Z,4E)-2-ethoxy-3-(ethoxymethylidene)-5-fluoro-4-methylhepta-1,4-diene.

Molecular Properties

Compound Name(3Z,4E)-2-ethoxy-3-(ethoxymethylidene)-5-fluoro-4-methylhepta-1,4-diene
PubChem CID142462037
Molecular FormulaC13H21FO2
Molecular Weight228.31 g/mol
Exact Mass228.15
IUPAC Name(3Z,4E)-2-ethoxy-3-(ethoxymethylidene)-5-fluoro-4-methylhepta-1,4-diene
SMILESC=C(OCC)C(=C\OCC)/C(C)=C(/F)CC
InChIInChI=1S/C13H21FO2/c1-6-13(14)10(4)12(9-15-7-2)11(5)16-8-3/h9H,5-8H2,1-4H3/b12-9-,13-10+
InChIKeyBKXVDXLFICPAAQ-TVRQEHKRSA-N
XLogP4.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.31
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3,4-difluoro-2-methoxy-5-methylidene-6-(2-methylidenebutoxy)hepta-1,3-diene
CID 122479835
4-Ethenyl-3-ethylidene-2-(1-fluoroethoxy)hexa-1,4-diene
CID 123931875
1-fluoro-3-[[(3E,5Z)-octa-1,3,5-trien-4-yl]oxymethyl]cyclohexa-1,3-diene
CID 134389449
(3E)-3-ethyl-4-(2-fluoroethoxy)hexa-1,3,5-triene
CID 142402260
[(E,3Z)-4-ethoxy-3-(ethoxymethylidene)-1,1,1-trifluorohept-4-en-2-ylidene]phosphane
CID 142934156
(4Z,6E)-5-fluoro-4-methoxy-6-(methoxymethyl)-2-methylnona-2,4,6-triene
CID 144455716
(4E)-5-fluoro-2-methyl-8-(3-methylbuta-1,3-dien-2-yloxy)-3,6-dimethylideneocta-1,4-diene
CID 144902482
(3Z,7Z)-3,4,7,8-tetrafluoro-2,11-dimethoxy-5,6,9-trimethylideneundeca-1,3,7-triene
CID 145420647
(3Z,7Z)-3,4,7,8-tetrafluoro-11-methoxy-5,6,9-trimethylidene-2-propoxyundeca-1,3,7-triene
CID 145420651
(3Z,7Z)-2-ethoxy-3,4,7,8-tetrafluoro-11-methoxy-5,6,9-trimethylideneundeca-1,3,7-triene
CID 145420674
(3Z,7Z)-2-butoxy-3,4,7,8-tetrafluoro-11-methoxy-5,6,9-trimethylideneundeca-1,3,7-triene
CID 145420686
(3E,5E)-5-[(E)-2-ethenylhex-2-enoxy]-4-fluoro-2-methylhepta-1,3,5-triene
CID 145509334

Frequently Asked Questions

What is the IUPAC name of (3Z,4E)-2-ethoxy-3-(ethoxymethylidene)-5-fluoro-4-methylhepta-1,4-diene?
The IUPAC name of (3Z,4E)-2-ethoxy-3-(ethoxymethylidene)-5-fluoro-4-methylhepta-1,4-diene (CID 142462037) is (3Z,4E)-2-ethoxy-3-(ethoxymethylidene)-5-fluoro-4-methylhepta-1,4-diene.
What is the SMILES notation for (3Z,4E)-2-ethoxy-3-(ethoxymethylidene)-5-fluoro-4-methylhepta-1,4-diene?
The canonical SMILES for (3Z,4E)-2-ethoxy-3-(ethoxymethylidene)-5-fluoro-4-methylhepta-1,4-diene is C=C(OCC)C(=C\OCC)/C(C)=C(/F)CC.
What is the InChIKey of (3Z,4E)-2-ethoxy-3-(ethoxymethylidene)-5-fluoro-4-methylhepta-1,4-diene?
The InChIKey is BKXVDXLFICPAAQ-TVRQEHKRSA-N. The full InChI is InChI=1S/C13H21FO2/c1-6-13(14)10(4)12(9-15-7-2)11(5)16-8-3/h9H,5-8H2,1-4H3/b12-9-,13-10+.
What are the key properties of (3Z,4E)-2-ethoxy-3-(ethoxymethylidene)-5-fluoro-4-methylhepta-1,4-diene?
(3Z,4E)-2-ethoxy-3-(ethoxymethylidene)-5-fluoro-4-methylhepta-1,4-diene has a molecular weight of 228.31 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4E)-2-ethoxy-3-(ethoxymethylidene)-5-fluoro-4-methylhepta-1,4-diene is sourced from PubChem (CID 142462037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).