5-O-(3-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

C15H16F4O4 — CID 91704323

IUPAC5-O-(3-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCc1cccc(OC(=O)CCCC(=O)OCC(F)(F)C(F)F)c1
InChIInChI=1S/C15H16F4O4/c1-10-4-2-5-11(8-10)23-13(21)7-3-6-12(20)22-9-15(18,19)14(16)17/h2,4-5,8,14H,3,6-7,9H2,1H3
InChIKeyUYMGINXTWOUSGS-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.51
Rot. Bonds8

About 5-O-(3-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate

5-O-(3-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (PubChem CID 91704323) has the molecular formula C15H16F4O4 and a molecular weight of 336.28 g/mol. Its IUPAC name is 5-O-(3-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.

Molecular Properties

Compound Name5-O-(3-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
PubChem CID91704323
Molecular FormulaC15H16F4O4
Molecular Weight336.28 g/mol
Exact Mass336.10
IUPAC Name5-O-(3-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate
SMILESCc1cccc(OC(=O)CCCC(=O)OCC(F)(F)C(F)F)c1
InChIInChI=1S/C15H16F4O4/c1-10-4-2-5-11(8-10)23-13(21)7-3-6-12(20)22-9-15(18,19)14(16)17/h2,4-5,8,14H,3,6-7,9H2,1H3
InChIKeyUYMGINXTWOUSGS-UHFFFAOYSA-N
XLogP3.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-O-(3-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The IUPAC name of 5-O-(3-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate (CID 91704323) is 5-O-(3-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate.
What is the SMILES notation for 5-O-(3-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The canonical SMILES for 5-O-(3-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is Cc1cccc(OC(=O)CCCC(=O)OCC(F)(F)C(F)F)c1.
What is the InChIKey of 5-O-(3-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
The InChIKey is UYMGINXTWOUSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F4O4/c1-10-4-2-5-11(8-10)23-13(21)7-3-6-12(20)22-9-15(18,19)14(16)17/h2,4-5,8,14H,3,6-7,9H2,1H3.
What are the key properties of 5-O-(3-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate?
5-O-(3-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate has a molecular weight of 336.28 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(3-methylphenyl) 1-O-(2,2,3,3-tetrafluoropropyl) pentanedioate is sourced from PubChem (CID 91704323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).