(2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate

C16H19F5O2 — CID 147633701

IUPAC(2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate
SMILESCC(C)CCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H19F5O2/c1-9(2)7-5-3-4-6-8-10(22)23-16-14(20)12(18)11(17)13(19)15(16)21/h9H,3-8H2,1-2H3
InChIKeyGGFFPBDXDIEGPI-UHFFFAOYSA-N
MW338.32 g/mol
LogP5.28
Rot. Bonds8

About (2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate

(2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate (PubChem CID 147633701) has the molecular formula C16H19F5O2 and a molecular weight of 338.32 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate
PubChem CID147633701
Molecular FormulaC16H19F5O2
Molecular Weight338.32 g/mol
Exact Mass338.13
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate
SMILESCC(C)CCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C16H19F5O2/c1-9(2)7-5-3-4-6-8-10(22)23-16-14(20)12(18)11(17)13(19)15(16)21/h9H,3-8H2,1-2H3
InChIKeyGGFFPBDXDIEGPI-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.32
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729629
bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
(2,3,4,5,6-pentafluorophenyl) 8-oxononanoate
CID 157482540
methyl 21-methyldocosanoate
CID 14178788
(2,3,4,5,6-pentafluorophenyl) 4-propan-2-yloxybutanoate
CID 121263395
7-methyloctanoyl 16-methylheptadecanoate
CID 140995309
trideuteriomethyl 8-methylnonanoate
CID 169442552
1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729627
(2,3,4,5,6-pentafluorophenyl) 6-azidohexanoate
CID 163715517
(2,3,4,5,6-pentafluorophenyl) 4-(18-oxooctadecanoylamino)pentanoate
CID 169217790
methyl 8-[bis[2-oxo-2-(2,3,4,5,6-pentafluorophenoxy)ethyl]amino]-8-oxooctanoate
CID 170371359
18-methylnonadecan-2-one
CID 90921447

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate (CID 147633701) is (2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate is CC(C)CCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate?
The InChIKey is GGFFPBDXDIEGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F5O2/c1-9(2)7-5-3-4-6-8-10(22)23-16-14(20)12(18)11(17)13(19)15(16)21/h9H,3-8H2,1-2H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate?
(2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate has a molecular weight of 338.32 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate is sourced from PubChem (CID 147633701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).