1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate

C18H21F5O5 — CID 118260614

IUPAC1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate
SMILESCCC(C)(CC(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OCCOC
InChIInChI=1S/C18H21F5O5/c1-5-18(3,17(25)27-7-6-26-4)8-9(2)16(24)28-15-13(22)11(20)10(19)12(21)14(15)23/h9H,5-8H2,1-4H3
InChIKeyIWCLGDZZVWONQJ-UHFFFAOYSA-N
MW412.35 g/mol
LogP3.92
Rot. Bonds9

About 1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate

1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate (PubChem CID 118260614) has the molecular formula C18H21F5O5 and a molecular weight of 412.35 g/mol. Its IUPAC name is 1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate.

Molecular Properties

Compound Name1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate
PubChem CID118260614
Molecular FormulaC18H21F5O5
Molecular Weight412.35 g/mol
Exact Mass412.13
IUPAC Name1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate
SMILESCCC(C)(CC(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OCCOC
InChIInChI=1S/C18H21F5O5/c1-5-18(3,17(25)27-7-6-26-4)8-9(2)16(24)28-15-13(22)11(20)10(19)12(21)14(15)23/h9H,5-8H2,1-4H3
InChIKeyIWCLGDZZVWONQJ-UHFFFAOYSA-N
XLogP3.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate 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

1-O-(1-hydroxypropan-2-yl) 5-O-(2-methoxyethyl) 4-(3-amino-2-methyl-3-oxopropyl)-2-ethyl-2,4-dimethylpentanedioate
CID 22085921
bis(2,3,4,5,6-pentafluorophenyl) 2-ethylpropanedioate
CID 130209958
5-O-heptyl 1-O-methyl 2-ethyl-2,4-dimethylpentanedioate
CID 59107239
(2,3,4,5,6-pentafluorophenyl) 4-amino-2-methylbutanoate
CID 88576361
(2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate
CID 163990899
bis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate
CID 130210024
cyclopentane;iron;2-methoxyethyl 4-cyclopentyl-7-(dimethylamino)-2-ethyl-2,6-dimethyl-7-oxoheptanoate
CID 162288982
[3-[2-[3-(2-ethyl-2-methylbutanoyl)oxy-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methylpropanoyl]oxyethoxy]-2-[(2-ethyl-2-methylbutanoyl)oxymethyl]-2-methyl-3-oxopropyl] 2-ethyl-2-methylbutanoate
CID 58085190
bis(2,3,4,5,6-pentafluorophenyl) 2,2-diethylpropanedioate
CID 91734400
(2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanyl-2-methylpropanoate
CID 71323817
(5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium
CID 58805543
(2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate
CID 117051226

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate?
The IUPAC name of 1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate (CID 118260614) is 1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate.
What is the SMILES notation for 1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate?
The canonical SMILES for 1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate is CCC(C)(CC(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OCCOC.
What is the InChIKey of 1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate?
The InChIKey is IWCLGDZZVWONQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F5O5/c1-5-18(3,17(25)27-7-6-26-4)8-9(2)16(24)28-15-13(22)11(20)10(19)12(21)14(15)23/h9H,5-8H2,1-4H3.
What are the key properties of 1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate?
1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate has a molecular weight of 412.35 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate is sourced from PubChem (CID 118260614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).