(3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene

C9H13FO — CID 145340423

IUPAC(3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene
SMILESC=C/C(OCC)=C(/C)C(=C)F
InChIInChI=1S/C9H13FO/c1-5-9(11-6-2)7(3)8(4)10/h5H,1,4,6H2,2-3H3/b9-7+
InChIKeyILLSSHGKTGDWSJ-VQHVLOKHSA-N
MW156.20 g/mol
LogP2.97
Rot. Bonds4

About (3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene

(3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene (PubChem CID 145340423) has the molecular formula C9H13FO and a molecular weight of 156.20 g/mol. Its IUPAC name is (3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene.

Molecular Properties

Compound Name(3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene
PubChem CID145340423
Molecular FormulaC9H13FO
Molecular Weight156.20 g/mol
Exact Mass156.10
IUPAC Name(3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene
SMILESC=C/C(OCC)=C(/C)C(=C)F
InChIInChI=1S/C9H13FO/c1-5-9(11-6-2)7(3)8(4)10/h5H,1,4,6H2,2-3H3/b9-7+
InChIKeyILLSSHGKTGDWSJ-VQHVLOKHSA-N
XLogP2.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.20
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

ethane;2-ethoxy-3-fluorobuta-1,3-diene
CID 176975991
1-O-ethyl 2-O-(3-fluoro-2-methylidenebut-3-enyl) oxalate
CID 155053306
ethenol;ethyl 2-methylprop-2-enoate
CID 174606807
1,1-diethoxy-2-methylbuta-1,3-diene
CID 19609192
(2Z,4E)-5-chloro-2-ethenyl-3-ethoxyhexa-2,4-dienal
CID 167028025
3-ethenyl-2-ethoxyhexa-1,3-diene
CID 123543199
acetic acid;ethyl prop-2-enoate;2-methylprop-1-ene
CID 174936944
(3E)-3-ethoxy-5-fluoro-2-methylhexa-1,3,5-triene
CID 143876439
(3Z,5E)-5-ethoxy-3-methylhepta-1,3,5-triene
CID 131995054
(3Z)-2,5-diethoxy-3,4-difluorohexa-1,3,5-triene
CID 145009677
CID 175995571
CID 175995571
3-ethoxy-4-methoxy-5-methylhepta-1,3-diene
CID 141190796

Frequently Asked Questions

What is the IUPAC name of (3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene?
The IUPAC name of (3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene (CID 145340423) is (3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene.
What is the SMILES notation for (3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene?
The canonical SMILES for (3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene is C=C/C(OCC)=C(/C)C(=C)F.
What is the InChIKey of (3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene?
The InChIKey is ILLSSHGKTGDWSJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H13FO/c1-5-9(11-6-2)7(3)8(4)10/h5H,1,4,6H2,2-3H3/b9-7+.
What are the key properties of (3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene?
(3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene has a molecular weight of 156.20 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-ethoxy-2-fluoro-3-methylhexa-1,3,5-triene is sourced from PubChem (CID 145340423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).