(E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one

C12H19FO3 — CID 143263376

IUPAC(E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one
SMILESCC/C=C(OCCOC)\C(C(C)=O)=C(/C)F
InChIInChI=1S/C12H19FO3/c1-5-6-11(16-8-7-15-4)12(9(2)13)10(3)14/h6H,5,7-8H2,1-4H3/b11-6+,12-9+
InChIKeyNJXHJGOCZMDPQA-MOPWJCKASA-N
MW230.28 g/mol
LogP2.78
Rot. Bonds7

About (E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one

(E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one (PubChem CID 143263376) has the molecular formula C12H19FO3 and a molecular weight of 230.28 g/mol. Its IUPAC name is (E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one.

Molecular Properties

Compound Name(E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one
PubChem CID143263376
Molecular FormulaC12H19FO3
Molecular Weight230.28 g/mol
Exact Mass230.13
IUPAC Name(E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one
SMILESCC/C=C(OCCOC)\C(C(C)=O)=C(/C)F
InChIInChI=1S/C12H19FO3/c1-5-6-11(16-8-7-15-4)12(9(2)13)10(3)14/h6H,5,7-8H2,1-4H3/b11-6+,12-9+
InChIKeyNJXHJGOCZMDPQA-MOPWJCKASA-N
XLogP2.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 52.78
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'}

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Related Compounds

1-(4-acetyl-2H-pyran-3-yl)ethanone
CID 57314970
3-(1-Ethoxyethenyl)pent-3-en-2-one
CID 90924740
3-Butan-2-ylidene-5,6-dimethoxyhepta-4,6-dien-2-one
CID 91313502
3-Ethylidene-4,6-dimethoxyhepta-4,6-dien-2-one
CID 123434111
3-Ethylidene-4-methoxyhex-4-en-2-one
CID 123844606
(Z)-4-ethyl-3-[(E)-1-methoxybut-1-enyl]hept-3-en-2-one
CID 131992949
6-(2,3-Dimethylbut-1-enyl)-2,3-dihydropyran-4-one
CID 140006667
ethane;(3E,4E)-4-ethoxy-3-ethylidenehepta-4,6-dien-2-one
CID 143829780
1-[3-Methyl-7-(2-methylprop-2-enoxy)cyclohepta-1,3,6-trien-1-yl]ethanone
CID 143948626
ethane;ethene;(E)-3-[(E)-1-ethoxyprop-1-enyl]hex-3-en-2-one
CID 144530002
(3E)-3-[(E)-1-(2-methylpropoxy)prop-1-enyl]hexa-3,5-dien-2-one
CID 145519687
1-[6-(3-Methylbut-2-enoxy)cyclohexa-1,5-dien-1-yl]ethanone
CID 156306129

Frequently Asked Questions

What is the IUPAC name of (E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one?
The IUPAC name of (E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one (CID 143263376) is (E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one.
What is the SMILES notation for (E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one?
The canonical SMILES for (E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one is CC/C=C(OCCOC)\C(C(C)=O)=C(/C)F.
What is the InChIKey of (E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one?
The InChIKey is NJXHJGOCZMDPQA-MOPWJCKASA-N. The full InChI is InChI=1S/C12H19FO3/c1-5-6-11(16-8-7-15-4)12(9(2)13)10(3)14/h6H,5,7-8H2,1-4H3/b11-6+,12-9+.
What are the key properties of (E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one?
(E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one has a molecular weight of 230.28 g/mol, XLogP of 2.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3Z)-3-(1-fluoroethylidene)-4-(2-methoxyethoxy)hept-4-en-2-one is sourced from PubChem (CID 143263376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).