4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene;4-fluoro-4-prop-2-enoxyhepta-1,6-diene

C24H36F4O3 — CID 159845178

IUPAC4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene;4-fluoro-4-prop-2-enoxyhepta-1,6-diene
SMILESC=CCC(CC=C)(OC(=C)C)C(F)(F)OCCCF.C=CCOC(F)(CC=C)CC=C
InChIInChI=1S/C14H21F3O2.C10H15FO/c1-5-8-13(9-6-2,19-12(3)4)14(16,17)18-11-7-10-15;1-4-7-10(11,8-5-2)12-9-6-3/h5-6H,1-3,7-11H2,4H3;4-6H,1-3,7-9H2
InChIKeyNPEYHDJKSBPZSJ-UHFFFAOYSA-N
MW448.54 g/mol
LogP7.40
Rot. Bonds18

About 4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene;4-fluoro-4-prop-2-enoxyhepta-1,6-diene

4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene;4-fluoro-4-prop-2-enoxyhepta-1,6-diene (PubChem CID 159845178) has the molecular formula C24H36F4O3 and a molecular weight of 448.54 g/mol. Its IUPAC name is 4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene;4-fluoro-4-prop-2-enoxyhepta-1,6-diene.

Molecular Properties

Compound Name4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene;4-fluoro-4-prop-2-enoxyhepta-1,6-diene
PubChem CID159845178
Molecular FormulaC24H36F4O3
Molecular Weight448.54 g/mol
Exact Mass448.26
IUPAC Name4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene;4-fluoro-4-prop-2-enoxyhepta-1,6-diene
SMILESC=CCC(CC=C)(OC(=C)C)C(F)(F)OCCCF.C=CCOC(F)(CC=C)CC=C
InChIInChI=1S/C14H21F3O2.C10H15FO/c1-5-8-13(9-6-2,19-12(3)4)14(16,17)18-11-7-10-15;1-4-7-10(11,8-5-2)12-9-6-3/h5-6H,1-3,7-11H2,4H3;4-6H,1-3,7-9H2
InChIKeyNPEYHDJKSBPZSJ-UHFFFAOYSA-N
XLogP7.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.54
LogP ≤ 57.40
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene;4-fluoro-4-prop-2-enoxyhepta-1,6-diene?
The IUPAC name of 4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene;4-fluoro-4-prop-2-enoxyhepta-1,6-diene (CID 159845178) is 4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene;4-fluoro-4-prop-2-enoxyhepta-1,6-diene.
What is the SMILES notation for 4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene;4-fluoro-4-prop-2-enoxyhepta-1,6-diene?
The canonical SMILES for 4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene;4-fluoro-4-prop-2-enoxyhepta-1,6-diene is C=CCC(CC=C)(OC(=C)C)C(F)(F)OCCCF.C=CCOC(F)(CC=C)CC=C.
What is the InChIKey of 4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene;4-fluoro-4-prop-2-enoxyhepta-1,6-diene?
The InChIKey is NPEYHDJKSBPZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O2.C10H15FO/c1-5-8-13(9-6-2,19-12(3)4)14(16,17)18-11-7-10-15;1-4-7-10(11,8-5-2)12-9-6-3/h5-6H,1-3,7-11H2,4H3;4-6H,1-3,7-9H2.
What are the key properties of 4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene;4-fluoro-4-prop-2-enoxyhepta-1,6-diene?
4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene;4-fluoro-4-prop-2-enoxyhepta-1,6-diene has a molecular weight of 448.54 g/mol, XLogP of 7.40, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro(3-fluoropropoxy)methyl]-4-prop-1-en-2-yloxyhepta-1,6-diene;4-fluoro-4-prop-2-enoxyhepta-1,6-diene is sourced from PubChem (CID 159845178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).