4-O-(4-methylphenyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate

C16H17F5O4 — CID 2232809

IUPAC4-O-(4-methylphenyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate
SMILESCc1ccc(OC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H17F5O4/c1-11-3-5-12(6-4-11)25-14(23)8-7-13(22)24-10-2-9-15(17,18)16(19,20)21/h3-6H,2,7-10H2,1H3
InChIKeyOWEBWIALRDRGTE-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.20
Rot. Bonds8

About 4-O-(4-methylphenyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate

4-O-(4-methylphenyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate (PubChem CID 2232809) has the molecular formula C16H17F5O4 and a molecular weight of 368.30 g/mol. Its IUPAC name is 4-O-(4-methylphenyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate.

Molecular Properties

Compound Name4-O-(4-methylphenyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate
PubChem CID2232809
Molecular FormulaC16H17F5O4
Molecular Weight368.30 g/mol
Exact Mass368.10
IUPAC Name4-O-(4-methylphenyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate
SMILESCc1ccc(OC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H17F5O4/c1-11-3-5-12(6-4-11)25-14(23)8-7-13(22)24-10-2-9-15(17,18)16(19,20)21/h3-6H,2,7-10H2,1H3
InChIKeyOWEBWIALRDRGTE-UHFFFAOYSA-N
XLogP4.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-O-(4-methylphenyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate?
The IUPAC name of 4-O-(4-methylphenyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate (CID 2232809) is 4-O-(4-methylphenyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate.
What is the SMILES notation for 4-O-(4-methylphenyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate?
The canonical SMILES for 4-O-(4-methylphenyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate is Cc1ccc(OC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-O-(4-methylphenyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate?
The InChIKey is OWEBWIALRDRGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F5O4/c1-11-3-5-12(6-4-11)25-14(23)8-7-13(22)24-10-2-9-15(17,18)16(19,20)21/h3-6H,2,7-10H2,1H3.
What are the key properties of 4-O-(4-methylphenyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate?
4-O-(4-methylphenyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate has a molecular weight of 368.30 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(4-methylphenyl) 1-O-(4,4,5,5,5-pentafluoropentyl) butanedioate is sourced from PubChem (CID 2232809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).