1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate

C19H23F5O4 — CID 91727539

IUPAC1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H23F5O4/c1-2-3-4-5-6-10-27-13(25)8-7-9-14(26)28-11-12-15(20)17(22)19(24)18(23)16(12)21/h2-11H2,1H3
InChIKeyYBOMQWLOEUIWEK-UHFFFAOYSA-N
MW410.38 g/mol
LogP5.11
Rot. Bonds12

About 1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate

1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate (PubChem CID 91727539) has the molecular formula C19H23F5O4 and a molecular weight of 410.38 g/mol. Its IUPAC name is 1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate.

Molecular Properties

Compound Name1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate
PubChem CID91727539
Molecular FormulaC19H23F5O4
Molecular Weight410.38 g/mol
Exact Mass410.15
IUPAC Name1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate
SMILESCCCCCCCOC(=O)CCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C19H23F5O4/c1-2-3-4-5-6-10-27-13(25)8-7-9-14(26)28-11-12-15(20)17(22)19(24)18(23)16(12)21/h2-11H2,1H3
InChIKeyYBOMQWLOEUIWEK-UHFFFAOYSA-N
XLogP5.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.38
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] 1-O-tetradecyl decanedioate
CID 91743947
1-O-heptyl 10-O-[(2,3,4,5,6-pentafluorophenyl)methyl] decanedioate
CID 91727752
5-O-(2,3,4,5,6-pentafluorophenyl) 1-O-tridecyl pentanedioate
CID 91705769
1-O-nonyl 10-O-[(2,3,6-trifluorophenyl)methyl] decanedioate
CID 91719171
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-tridecyl pentanedioate
CID 91708997
5-O-[(4-bromo-2,6-difluorophenyl)methyl] 1-O-nonyl pentanedioate
CID 91708993
1-O-hexyl 5-O-[(3,4,5-trifluorophenyl)methyl] pentanedioate
CID 91719069
1-O-tetradecyl 4-O-[(2,3,6-trifluorophenyl)methyl] butanedioate
CID 91719042

Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate?
The IUPAC name of 1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate (CID 91727539) is 1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate.
What is the SMILES notation for 1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate?
The canonical SMILES for 1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate is CCCCCCCOC(=O)CCCC(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate?
The InChIKey is YBOMQWLOEUIWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F5O4/c1-2-3-4-5-6-10-27-13(25)8-7-9-14(26)28-11-12-15(20)17(22)19(24)18(23)16(12)21/h2-11H2,1H3.
What are the key properties of 1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate?
1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate has a molecular weight of 410.38 g/mol, XLogP of 5.11, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 5-O-[(2,3,4,5,6-pentafluorophenyl)methyl] pentanedioate is sourced from PubChem (CID 91727539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).