dimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate

C18H13F13O5 — CID 52911532

IUPACdimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)OC)c1
InChIInChI=1S/C18H13F13O5/c1-34-11(32)8-5-9(12(33)35-2)7-10(6-8)36-4-3-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h5-7H,3-4H2,1-2H3
InChIKeyKJEACVMRWBTYCN-UHFFFAOYSA-N
MW556.27 g/mol
LogP5.77
Rot. Bonds10

About dimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate

dimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate (PubChem CID 52911532) has the molecular formula C18H13F13O5 and a molecular weight of 556.27 g/mol. Its IUPAC name is dimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate
PubChem CID52911532
Molecular FormulaC18H13F13O5
Molecular Weight556.27 g/mol
Exact Mass556.06
IUPAC Namedimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)OC)c1
InChIInChI=1S/C18H13F13O5/c1-34-11(32)8-5-9(12(33)35-2)7-10(6-8)36-4-3-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h5-7H,3-4H2,1-2H3
InChIKeyKJEACVMRWBTYCN-UHFFFAOYSA-N
XLogP5.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.27
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 3,4,5-tris(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononoxy)benzoate
CID 101495125
5-(12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,23-pentacosafluorotricosoxy)benzene-1,3-dicarboxylic acid
CID 101262473
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
propyl 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecoxy)benzoate
CID 100925132
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3,5-bis[6-(hexylamino)-6-oxohexoxy]benzoate
CID 102220064
methyl 3,5-bis(2-fluoroethoxy)benzoate
CID 86609559
methyl 3,4,5-tris[[4-[4-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-nonadecafluorotridecoxy)phenyl]phenyl]methoxymethyl]benzoate
CID 11446279
methyl 3,5-bis(2-chloroethoxy)benzoate
CID 100923076
3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoic acid;[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methanol;1-bromopentane;1-(chloromethyl)-3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzene;methyl 3,5-bis[[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)phenyl]methoxy]benzoate;methyl 3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecoxy)benzoate;bis(methyl 3,5-dihydroxybenzoate)
CID 159952036
3-methoxycarbonyl-5-(2-methoxyethoxy)benzoate
CID 170984662
[3,5-bis(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecoxy)phenyl]methanol
CID 16744183
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-4-pentoxybenzene
CID 101359818

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate (CID 52911532) is dimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate is COC(=O)c1cc(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate?
The InChIKey is KJEACVMRWBTYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F13O5/c1-34-11(32)8-5-9(12(33)35-2)7-10(6-8)36-4-3-13(19,20)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)31/h5-7H,3-4H2,1-2H3.
What are the key properties of dimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate?
dimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate has a molecular weight of 556.27 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)benzene-1,3-dicarboxylate is sourced from PubChem (CID 52911532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).