(2E,4E)-3-ethoxy-4-fluorohepta-2,4-diene

C9H15FO — CID 143532131

IUPAC(2E,4E)-3-ethoxy-4-fluorohepta-2,4-diene
SMILESC/C=C(OCC)\C(F)=C/CC
InChIInChI=1S/C9H15FO/c1-4-7-8(10)9(5-2)11-6-3/h5,7H,4,6H2,1-3H3/b8-7+,9-5+
InChIKeyUWDAHVMASMMBIQ-DMQCZMPNSA-N
MW158.22 g/mol
LogP3.19
Rot. Bonds4

About (2E,4E)-3-ethoxy-4-fluorohepta-2,4-diene

(2E,4E)-3-ethoxy-4-fluorohepta-2,4-diene (PubChem CID 143532131) has the molecular formula C9H15FO and a molecular weight of 158.22 g/mol. Its IUPAC name is (2E,4E)-3-ethoxy-4-fluorohepta-2,4-diene.

Molecular Properties

Compound Name(2E,4E)-3-ethoxy-4-fluorohepta-2,4-diene
PubChem CID143532131
Molecular FormulaC9H15FO
Molecular Weight158.22 g/mol
Exact Mass158.11
IUPAC Name(2E,4E)-3-ethoxy-4-fluorohepta-2,4-diene
SMILESC/C=C(OCC)\C(F)=C/CC
InChIInChI=1S/C9H15FO/c1-4-7-8(10)9(5-2)11-6-3/h5,7H,4,6H2,1-3H3/b8-7+,9-5+
InChIKeyUWDAHVMASMMBIQ-DMQCZMPNSA-N
XLogP3.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 53.19
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

3,5-Difluoro-2-methoxycyclohexa-1,3-diene
CID 68217336
2-Ethoxy-1,3-difluoro-5-methylcyclohexa-1,3-diene
CID 68261097
2-Ethoxy-3-fluoro-5-methylcyclohexa-1,3-diene
CID 68261098
2-Ethoxy-3-fluoro-5,5-dimethylcyclohexa-1,3-diene
CID 68261565
(3Z,5Z)-3-chloro-4-(2-fluoroethoxy)octa-1,3,5-triene
CID 88860273
7-Fluoro-2-methoxycyclohepta-1,3,5-triene
CID 89116901
2-Ethoxy-1-fluorocyclohexa-1,3-diene
CID 89812511
3-(2,2,2-Trifluoroethoxy)hepta-2,4-diene
CID 91263829
3-Ethoxy-1-fluoro-5-methoxycyclohexa-1,3-diene
CID 117790583
4-Fluoro-2,2,6-trimethylpyran
CID 118281606
2-Fluoro-5-methoxy-4-methylhepta-1,3,5-triene
CID 123272230
7-Fluoro-2-methoxy-7-methylcyclohepta-1,3,5-triene
CID 123359462

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-3-ethoxy-4-fluorohepta-2,4-diene?
The IUPAC name of (2E,4E)-3-ethoxy-4-fluorohepta-2,4-diene (CID 143532131) is (2E,4E)-3-ethoxy-4-fluorohepta-2,4-diene.
What is the SMILES notation for (2E,4E)-3-ethoxy-4-fluorohepta-2,4-diene?
The canonical SMILES for (2E,4E)-3-ethoxy-4-fluorohepta-2,4-diene is C/C=C(OCC)\C(F)=C/CC.
What is the InChIKey of (2E,4E)-3-ethoxy-4-fluorohepta-2,4-diene?
The InChIKey is UWDAHVMASMMBIQ-DMQCZMPNSA-N. The full InChI is InChI=1S/C9H15FO/c1-4-7-8(10)9(5-2)11-6-3/h5,7H,4,6H2,1-3H3/b8-7+,9-5+.
What are the key properties of (2E,4E)-3-ethoxy-4-fluorohepta-2,4-diene?
(2E,4E)-3-ethoxy-4-fluorohepta-2,4-diene has a molecular weight of 158.22 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-3-ethoxy-4-fluorohepta-2,4-diene is sourced from PubChem (CID 143532131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).