3-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]propanal

C14H21FO3 — CID 176700797

IUPAC3-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]propanal
SMILESC=C(F)/C=C(/OCCOCCC=O)C(=C)C(C)C
InChIInChI=1S/C14H21FO3/c1-11(2)13(4)14(10-12(3)15)18-9-8-17-7-5-6-16/h6,10-11H,3-5,7-9H2,1-2H3/b14-10+
InChIKeyGRUZVBVTQATTGC-GXDHUFHOSA-N
MW256.32 g/mol
LogP3.19
Rot. Bonds10

About 3-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]propanal

3-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]propanal (PubChem CID 176700797) has the molecular formula C14H21FO3 and a molecular weight of 256.32 g/mol. Its IUPAC name is 3-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]propanal.

Molecular Properties

Compound Name3-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]propanal
PubChem CID176700797
Molecular FormulaC14H21FO3
Molecular Weight256.32 g/mol
Exact Mass256.15
IUPAC Name3-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]propanal
SMILESC=C(F)/C=C(/OCCOCCC=O)C(=C)C(C)C
InChIInChI=1S/C14H21FO3/c1-11(2)13(4)14(10-12(3)15)18-9-8-17-7-5-6-16/h6,10-11H,3-5,7-9H2,1-2H3/b14-10+
InChIKeyGRUZVBVTQATTGC-GXDHUFHOSA-N
XLogP3.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]propanal?
The IUPAC name of 3-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]propanal (CID 176700797) is 3-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]propanal.
What is the SMILES notation for 3-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]propanal?
The canonical SMILES for 3-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]propanal is C=C(F)/C=C(/OCCOCCC=O)C(=C)C(C)C.
What is the InChIKey of 3-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]propanal?
The InChIKey is GRUZVBVTQATTGC-GXDHUFHOSA-N. The full InChI is InChI=1S/C14H21FO3/c1-11(2)13(4)14(10-12(3)15)18-9-8-17-7-5-6-16/h6,10-11H,3-5,7-9H2,1-2H3/b14-10+.
What are the key properties of 3-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]propanal?
3-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]propanal has a molecular weight of 256.32 g/mol, XLogP of 3.19, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3E)-2-fluoro-6-methyl-5-methylidenehepta-1,3-dien-4-yl]oxyethoxy]propanal is sourced from PubChem (CID 176700797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).