methyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate

C8H3F13O2 — CID 526471

IUPACmethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
SMILESCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H3F13O2/c1-23-2(22)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H3
InChIKeyJHROQORAJUWVCD-UHFFFAOYSA-N
MW378.08 g/mol
LogP3.90
Rot. Bonds5

About methyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate

methyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate (PubChem CID 526471) has the molecular formula C8H3F13O2 and a molecular weight of 378.08 g/mol. Its IUPAC name is methyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate.

Molecular Properties

Compound Namemethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
PubChem CID526471
Molecular FormulaC8H3F13O2
Molecular Weight378.08 g/mol
Exact Mass377.99
IUPAC Namemethyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
SMILESCOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H3F13O2/c1-23-2(22)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H3
InChIKeyJHROQORAJUWVCD-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.08
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate with MolForge

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Related Compounds

Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, ethyl ester
CID 76555
Perfluorooctanoate
CID 4986139
Methyl perfluorooctanoate
CID 67824
Ethyl perfluorononan-1-oate
CID 121681
Methyl Undecafluorohexanoate
CID 526464
Ethyl perfluoroheptanoate
CID 526468
Methyl Perfluorododecanoate
CID 547885
Methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoate
CID 2733270
Methyl Perfluorotetradecanoate
CID 2769340
Methyl Perfluorononanoate
CID 2775476
Perfluorononanoate
CID 3781988
Methyl perfluorohexadecanoate
CID 2759976

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate?
The IUPAC name of methyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate (CID 526471) is methyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate.
What is the SMILES notation for methyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate?
The canonical SMILES for methyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate is COC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate?
The InChIKey is JHROQORAJUWVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F13O2/c1-23-2(22)3(9,10)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1H3.
What are the key properties of methyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate?
methyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate has a molecular weight of 378.08 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate is sourced from PubChem (CID 526471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).