1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate

C29H43F5O4 — CID 91741597

IUPAC1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C29H43F5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-37-26(35)24-18-20-25(21-19-24)27(36)38-23-28(30,31)29(32,33)34/h18-21H,2-17,22-23H2,1H3
InChIKeyGBFMQUBDBIDVDO-UHFFFAOYSA-N
MW550.65 g/mol
LogP9.46
Rot. Bonds21

About 1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate

1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate (PubChem CID 91741597) has the molecular formula C29H43F5O4 and a molecular weight of 550.65 g/mol. Its IUPAC name is 1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
PubChem CID91741597
Molecular FormulaC29H43F5O4
Molecular Weight550.65 g/mol
Exact Mass550.31
IUPAC Name1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C29H43F5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-37-26(35)24-18-20-25(21-19-24)27(36)38-23-28(30,31)29(32,33)34/h18-21H,2-17,22-23H2,1H3
InChIKeyGBFMQUBDBIDVDO-UHFFFAOYSA-N
XLogP9.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.65
LogP ≤ 59.46
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'}

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Related Compounds

1-O-heptyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate
CID 91740717
4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91743507
1-O-hexyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736771
1-O-tridecyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91738574
1-O-nonyl 4-O-(2,2,2-trifluoroethyl) benzene-1,4-dicarboxylate
CID 91736767
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
2,2,3,3,3-pentafluoropropyl 4-decanoyloxybenzoate
CID 139777167
1-O-heptyl 4-O-(2,2,3,4,4,4-hexafluorobutyl) benzene-1,4-dicarboxylate
CID 91742160
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 4-(4-octoxyphenyl)benzoate
CID 88619842
tridecyl 4-tert-butylbenzoate
CID 91724016

Frequently Asked Questions

What is the IUPAC name of 1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate (CID 91741597) is 1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate is CCCCCCCCCCCCCCCCCCOC(=O)c1ccc(C(=O)OCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate?
The InChIKey is GBFMQUBDBIDVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43F5O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-37-26(35)24-18-20-25(21-19-24)27(36)38-23-28(30,31)29(32,33)34/h18-21H,2-17,22-23H2,1H3.
What are the key properties of 1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate?
1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate has a molecular weight of 550.65 g/mol, XLogP of 9.46, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octadecyl 4-O-(2,2,3,3,3-pentafluoropropyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 91741597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).