dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate

C24H33F13O4 — CID 100924568

IUPACdimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate
SMILESCCCCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(=O)OC)C(=O)OC
InChIInChI=1S/C24H33F13O4/c1-4-5-6-7-8-9-10-11-12-13-18(16(38)40-2,17(39)41-3)14-15-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h4-15H2,1-3H3
InChIKeyOPILCJHFKDIIJE-UHFFFAOYSA-N
MW632.50 g/mol
LogP8.76
Rot. Bonds19

About dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate

dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate (PubChem CID 100924568) has the molecular formula C24H33F13O4 and a molecular weight of 632.50 g/mol. Its IUPAC name is dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate
PubChem CID100924568
Molecular FormulaC24H33F13O4
Molecular Weight632.50 g/mol
Exact Mass632.22
IUPAC Namedimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate
SMILESCCCCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(=O)OC)C(=O)OC
InChIInChI=1S/C24H33F13O4/c1-4-5-6-7-8-9-10-11-12-13-18(16(38)40-2,17(39)41-3)14-15-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h4-15H2,1-3H3
InChIKeyOPILCJHFKDIIJE-UHFFFAOYSA-N
XLogP8.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.50
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioic acid
CID 101274364
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluorotridecane
CID 15266676
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoroicosane
CID 22404665
1,1,1,2,2,3,3,4,4,5,5-undecafluoroundecane
CID 98452289
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodotriacontane
CID 138394291
2,3,3,4,4,5,5-heptafluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)undecanoic acid
CID 88617652
9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16-hexadecafluorohexacosane
CID 89419205
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 2,2-difluorodecanoate
CID 22025599
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorotetradecane
CID 22002799

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate?
The IUPAC name of dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate (CID 100924568) is dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate.
What is the SMILES notation for dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate?
The canonical SMILES for dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate is CCCCCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate?
The InChIKey is OPILCJHFKDIIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F13O4/c1-4-5-6-7-8-9-10-11-12-13-18(16(38)40-2,17(39)41-3)14-15-19(25,26)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)37/h4-15H2,1-3H3.
What are the key properties of dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate?
dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate has a molecular weight of 632.50 g/mol, XLogP of 8.76, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate is sourced from PubChem (CID 100924568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).