7-[difluoro(3-fluoropropoxy)methyl]-7-hex-1-en-2-yloxy-8-methylidenedodec-1-ene

C23H39F3O2 — CID 122631416

IUPAC7-[difluoro(3-fluoropropoxy)methyl]-7-hex-1-en-2-yloxy-8-methylidenedodec-1-ene
SMILESC=CCCCCC(OC(=C)CCCC)(C(=C)CCCC)C(F)(F)OCCCF
InChIInChI=1S/C23H39F3O2/c1-6-9-12-13-17-22(20(4)15-10-7-2,28-21(5)16-11-8-3)23(25,26)27-19-14-18-24/h6H,1,4-5,7-19H2,2-3H3
InChIKeyVGGMGSYXJCERKR-UHFFFAOYSA-N
MW404.56 g/mol
LogP7.91
Rot. Bonds19

About 7-[difluoro(3-fluoropropoxy)methyl]-7-hex-1-en-2-yloxy-8-methylidenedodec-1-ene

7-[difluoro(3-fluoropropoxy)methyl]-7-hex-1-en-2-yloxy-8-methylidenedodec-1-ene (PubChem CID 122631416) has the molecular formula C23H39F3O2 and a molecular weight of 404.56 g/mol. Its IUPAC name is 7-[difluoro(3-fluoropropoxy)methyl]-7-hex-1-en-2-yloxy-8-methylidenedodec-1-ene.

Molecular Properties

Compound Name7-[difluoro(3-fluoropropoxy)methyl]-7-hex-1-en-2-yloxy-8-methylidenedodec-1-ene
PubChem CID122631416
Molecular FormulaC23H39F3O2
Molecular Weight404.56 g/mol
Exact Mass404.29
IUPAC Name7-[difluoro(3-fluoropropoxy)methyl]-7-hex-1-en-2-yloxy-8-methylidenedodec-1-ene
SMILESC=CCCCCC(OC(=C)CCCC)(C(=C)CCCC)C(F)(F)OCCCF
InChIInChI=1S/C23H39F3O2/c1-6-9-12-13-17-22(20(4)15-10-7-2,28-21(5)16-11-8-3)23(25,26)27-19-14-18-24/h6H,1,4-5,7-19H2,2-3H3
InChIKeyVGGMGSYXJCERKR-UHFFFAOYSA-N
XLogP7.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.56
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 7-[difluoro(3-fluoropropoxy)methyl]-7-hex-1-en-2-yloxy-8-methylidenedodec-1-ene?
The IUPAC name of 7-[difluoro(3-fluoropropoxy)methyl]-7-hex-1-en-2-yloxy-8-methylidenedodec-1-ene (CID 122631416) is 7-[difluoro(3-fluoropropoxy)methyl]-7-hex-1-en-2-yloxy-8-methylidenedodec-1-ene.
What is the SMILES notation for 7-[difluoro(3-fluoropropoxy)methyl]-7-hex-1-en-2-yloxy-8-methylidenedodec-1-ene?
The canonical SMILES for 7-[difluoro(3-fluoropropoxy)methyl]-7-hex-1-en-2-yloxy-8-methylidenedodec-1-ene is C=CCCCCC(OC(=C)CCCC)(C(=C)CCCC)C(F)(F)OCCCF.
What is the InChIKey of 7-[difluoro(3-fluoropropoxy)methyl]-7-hex-1-en-2-yloxy-8-methylidenedodec-1-ene?
The InChIKey is VGGMGSYXJCERKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F3O2/c1-6-9-12-13-17-22(20(4)15-10-7-2,28-21(5)16-11-8-3)23(25,26)27-19-14-18-24/h6H,1,4-5,7-19H2,2-3H3.
What are the key properties of 7-[difluoro(3-fluoropropoxy)methyl]-7-hex-1-en-2-yloxy-8-methylidenedodec-1-ene?
7-[difluoro(3-fluoropropoxy)methyl]-7-hex-1-en-2-yloxy-8-methylidenedodec-1-ene has a molecular weight of 404.56 g/mol, XLogP of 7.91, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[difluoro(3-fluoropropoxy)methyl]-7-hex-1-en-2-yloxy-8-methylidenedodec-1-ene is sourced from PubChem (CID 122631416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).