dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate

C9H11F5O4 — CID 139808891

IUPACdimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate
SMILESCOC(=O)C(CCC(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H11F5O4/c1-17-6(15)5(7(16)18-2)3-4-8(10,11)9(12,13)14/h5H,3-4H2,1-2H3
InChIKeyRFSQYUJAPIUADH-UHFFFAOYSA-N
MW278.17 g/mol
LogP1.93
Rot. Bonds5

About dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate

dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate (PubChem CID 139808891) has the molecular formula C9H11F5O4 and a molecular weight of 278.17 g/mol. Its IUPAC name is dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate
PubChem CID139808891
Molecular FormulaC9H11F5O4
Molecular Weight278.17 g/mol
Exact Mass278.06
IUPAC Namedimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate
SMILESCOC(=O)C(CCC(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H11F5O4/c1-17-6(15)5(7(16)18-2)3-4-8(10,11)9(12,13)14/h5H,3-4H2,1-2H3
InChIKeyRFSQYUJAPIUADH-UHFFFAOYSA-N
XLogP1.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate 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

dimethyl 2-(3-methoxy-3-methylbutyl)propanedioate
CID 103023222
methyl 3,3,4,4,4-pentafluorobutyl carbonate
CID 154933839
tetramethyl pentane-1,1,5,5-tetracarboxylate
CID 2266639
6,6,6-trifluoro-2-methoxycarbonylhexanoic acid
CID 103973338
methyl 2-acetyl-5,5-dimethylhexanoate
CID 18370318
methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346
dimethyl 2-(3-methylbutyl)propanedioate
CID 12885826
methyl 2,2,5,5,6,6,9,9,10,10,10-undecafluorodecanoate
CID 87161863
methyl 2-(2,2,2-trifluoroacetyl)pentanoate
CID 11042055
methyl 2-(5,5,6,6,6-pentafluorohexylsulfanyl)heptanoate
CID 87340550
dimethyl 2-[2-[(2-methylpropan-2-yl)oxy]ethyl]propanedioate
CID 103972473
dipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate
CID 113360241

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate?
The IUPAC name of dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate (CID 139808891) is dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate.
What is the SMILES notation for dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate?
The canonical SMILES for dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate is COC(=O)C(CCC(F)(F)C(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate?
The InChIKey is RFSQYUJAPIUADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F5O4/c1-17-6(15)5(7(16)18-2)3-4-8(10,11)9(12,13)14/h5H,3-4H2,1-2H3.
What are the key properties of dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate?
dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate has a molecular weight of 278.17 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3,3,4,4,4-pentafluorobutyl)propanedioate is sourced from PubChem (CID 139808891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).