1-fluoro-4-methyl-1-propoxypenta-1,3-diene

C9H15FO — CID 87088612

IUPAC1-fluoro-4-methyl-1-propoxypenta-1,3-diene
SMILESCCCOC(F)=CC=C(C)C
InChIInChI=1S/C9H15FO/c1-4-7-11-9(10)6-5-8(2)3/h5-6H,4,7H2,1-3H3
InChIKeyAGXITZWXJYCZRD-UHFFFAOYSA-N
MW158.22 g/mol
LogP3.19
Rot. Bonds4

About 1-fluoro-4-methyl-1-propoxypenta-1,3-diene

1-fluoro-4-methyl-1-propoxypenta-1,3-diene (PubChem CID 87088612) has the molecular formula C9H15FO and a molecular weight of 158.22 g/mol. Its IUPAC name is 1-fluoro-4-methyl-1-propoxypenta-1,3-diene.

Molecular Properties

Compound Name1-fluoro-4-methyl-1-propoxypenta-1,3-diene
PubChem CID87088612
Molecular FormulaC9H15FO
Molecular Weight158.22 g/mol
Exact Mass158.11
IUPAC Name1-fluoro-4-methyl-1-propoxypenta-1,3-diene
SMILESCCCOC(F)=CC=C(C)C
InChIInChI=1S/C9H15FO/c1-4-7-11-9(10)6-5-8(2)3/h5-6H,4,7H2,1-3H3
InChIKeyAGXITZWXJYCZRD-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-methyl-1-propoxypenta-1,3-diene?
The IUPAC name of 1-fluoro-4-methyl-1-propoxypenta-1,3-diene (CID 87088612) is 1-fluoro-4-methyl-1-propoxypenta-1,3-diene.
What is the SMILES notation for 1-fluoro-4-methyl-1-propoxypenta-1,3-diene?
The canonical SMILES for 1-fluoro-4-methyl-1-propoxypenta-1,3-diene is CCCOC(F)=CC=C(C)C.
What is the InChIKey of 1-fluoro-4-methyl-1-propoxypenta-1,3-diene?
The InChIKey is AGXITZWXJYCZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15FO/c1-4-7-11-9(10)6-5-8(2)3/h5-6H,4,7H2,1-3H3.
What are the key properties of 1-fluoro-4-methyl-1-propoxypenta-1,3-diene?
1-fluoro-4-methyl-1-propoxypenta-1,3-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 1-fluoro-4-methyl-1-propoxypenta-1,3-diene is sourced from PubChem (CID 87088612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).