4-methylpentan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

C14H13F15O2 — CID 91694728

IUPAC4-methylpentan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESCC(C)CC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H13F15O2/c1-5(2)4-6(3)31-7(30)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h5-6H,4H2,1-3H3
InChIKeyYZOUNFAPKKPCKB-UHFFFAOYSA-N
MW498.23 g/mol
LogP6.34
Rot. Bonds9

About 4-methylpentan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate

4-methylpentan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (PubChem CID 91694728) has the molecular formula C14H13F15O2 and a molecular weight of 498.23 g/mol. Its IUPAC name is 4-methylpentan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
PubChem CID91694728
Molecular FormulaC14H13F15O2
Molecular Weight498.23 g/mol
Exact Mass498.07
IUPAC Name4-methylpentan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
SMILESCC(C)CC(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H13F15O2/c1-5(2)4-6(3)31-7(30)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h5-6H,4H2,1-3H3
InChIKeyYZOUNFAPKKPCKB-UHFFFAOYSA-N
XLogP6.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.23
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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
Ethyl perfluorononan-1-oate
CID 121681
Heptadecafluorononanoic acid, propyl ester
CID 2748478
Butyl perfluorooctanoate
CID 2778841
Ethyl 3-(perfluorohexyl)propanoate
CID 11761588
Heptadecafluorononanoic acid, butyl ester
CID 14473827
Propan-2-yl heptadecafluorononanoate
CID 53438585
Ethyl-4,4-difluorocyclohexane carboxylate
CID 2779138
Octanoic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-, ethyl ester
CID 11133252
Ethyl perfluorododecanoate
CID 2737217
Ethyl 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 14984516
Ethyl perfluoroundecanoate
CID 85820714

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The IUPAC name of 4-methylpentan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate (CID 91694728) is 4-methylpentan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate.
What is the SMILES notation for 4-methylpentan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The canonical SMILES for 4-methylpentan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is CC(C)CC(C)OC(=O)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 4-methylpentan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
The InChIKey is YZOUNFAPKKPCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F15O2/c1-5(2)4-6(3)31-7(30)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h5-6H,4H2,1-3H3.
What are the key properties of 4-methylpentan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate?
4-methylpentan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate has a molecular weight of 498.23 g/mol, XLogP of 6.34, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate is sourced from PubChem (CID 91694728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).