methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate

C14H7F21O2 — CID 46945110

IUPACmethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate
SMILESCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H7F21O2/c1-37-4(36)2-3-5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)35/h2-3H2,1H3
InChIKeyWILMNAFGUNGPGU-UHFFFAOYSA-N
MW606.17 g/mol
LogP7.22
Rot. Bonds11

About methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate

methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate (PubChem CID 46945110) has the molecular formula C14H7F21O2 and a molecular weight of 606.17 g/mol. Its IUPAC name is methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate.

Molecular Properties

Compound Namemethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate
PubChem CID46945110
Molecular FormulaC14H7F21O2
Molecular Weight606.17 g/mol
Exact Mass606.01
IUPAC Namemethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate
SMILESCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H7F21O2/c1-37-4(36)2-3-5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)35/h2-3H2,1H3
InChIKeyWILMNAFGUNGPGU-UHFFFAOYSA-N
XLogP7.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.17
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate with MolForge

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Related Compounds

2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 10303542
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 3764764
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl 3-oxobutanoate
CID 21278208
5,5,6,6,7,7,8,8,9,9,9-undecafluorononanoic acid
CID 18469837
diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate
CID 15093646
N-(1,3-dihydroxy-2-methylpropan-2-yl)-4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononanamide
CID 122698204
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate
CID 170852384
methyl 11,11,12,12,12-pentafluorododecanoate
CID 11324149
ethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate
CID 14984513
N-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl)acetamide
CID 140506474
[(1S)-1-phenylethyl] 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 11227162
3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononan-1-amine
CID 154642605

Frequently Asked Questions

What is the IUPAC name of methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate?
The IUPAC name of methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate (CID 46945110) is methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate.
What is the SMILES notation for methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate?
The canonical SMILES for methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate is COC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)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 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate?
The InChIKey is WILMNAFGUNGPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F21O2/c1-37-4(36)2-3-5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)11(27,28)12(29,30)13(31,32)14(33,34)35/h2-3H2,1H3.
What are the key properties of methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate?
methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate has a molecular weight of 606.17 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate is sourced from PubChem (CID 46945110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).