1-O-heptyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate

C23H31F5O4 — CID 91728732

IUPAC1-O-heptyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H31F5O4/c1-2-3-4-9-12-15-31-16(29)13-10-7-5-6-8-11-14-17(30)32-23-21(27)19(25)18(24)20(26)22(23)28/h2-15H2,1H3
InChIKeyCWTWOMOXEZBBHO-UHFFFAOYSA-N
MW466.49 g/mol
LogP6.92
Rot. Bonds16

About 1-O-heptyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate

1-O-heptyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate (PubChem CID 91728732) has the molecular formula C23H31F5O4 and a molecular weight of 466.49 g/mol. Its IUPAC name is 1-O-heptyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate.

Molecular Properties

Compound Name1-O-heptyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
PubChem CID91728732
Molecular FormulaC23H31F5O4
Molecular Weight466.49 g/mol
Exact Mass466.21
IUPAC Name1-O-heptyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C23H31F5O4/c1-2-3-4-9-12-15-31-16(29)13-10-7-5-6-8-11-14-17(30)32-23-21(27)19(25)18(24)20(26)22(23)28/h2-15H2,1H3
InChIKeyCWTWOMOXEZBBHO-UHFFFAOYSA-N
XLogP6.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.49
LogP ≤ 56.92
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate?
The IUPAC name of 1-O-heptyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate (CID 91728732) is 1-O-heptyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate.
What is the SMILES notation for 1-O-heptyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate?
The canonical SMILES for 1-O-heptyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate is CCCCCCCOC(=O)CCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-heptyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate?
The InChIKey is CWTWOMOXEZBBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F5O4/c1-2-3-4-9-12-15-31-16(29)13-10-7-5-6-8-11-14-17(30)32-23-21(27)19(25)18(24)20(26)22(23)28/h2-15H2,1H3.
What are the key properties of 1-O-heptyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate?
1-O-heptyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate has a molecular weight of 466.49 g/mol, XLogP of 6.92, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate is sourced from PubChem (CID 91728732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).