4-ethoxycarbonyl-2-ethyl-7-[2-(3-fluoropropanoyloxy)ethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoic acid

C21H35FO8 — CID 118602080

IUPAC4-ethoxycarbonyl-2-ethyl-7-[2-(3-fluoropropanoyloxy)ethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoic acid
SMILESCCOC(=O)C(C)(CC(C)(C)C(=O)OCCOC(=O)CCF)CC(C)(CC)C(=O)O
InChIInChI=1S/C21H35FO8/c1-7-20(5,16(24)25)14-21(6,18(27)28-8-2)13-19(3,4)17(26)30-12-11-29-15(23)9-10-22/h7-14H2,1-6H3,(H,24,25)
InChIKeyCKBXFMOMVHACSG-UHFFFAOYSA-N
MW434.50 g/mol
LogP3.31
Rot. Bonds14

About 4-ethoxycarbonyl-2-ethyl-7-[2-(3-fluoropropanoyloxy)ethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoic acid

4-ethoxycarbonyl-2-ethyl-7-[2-(3-fluoropropanoyloxy)ethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoic acid (PubChem CID 118602080) has the molecular formula C21H35FO8 and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-ethoxycarbonyl-2-ethyl-7-[2-(3-fluoropropanoyloxy)ethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-2-ethyl-7-[2-(3-fluoropropanoyloxy)ethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoic acid
PubChem CID118602080
Molecular FormulaC21H35FO8
Molecular Weight434.50 g/mol
Exact Mass434.23
IUPAC Name4-ethoxycarbonyl-2-ethyl-7-[2-(3-fluoropropanoyloxy)ethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoic acid
SMILESCCOC(=O)C(C)(CC(C)(C)C(=O)OCCOC(=O)CCF)CC(C)(CC)C(=O)O
InChIInChI=1S/C21H35FO8/c1-7-20(5,16(24)25)14-21(6,18(27)28-8-2)13-19(3,4)17(26)30-12-11-29-15(23)9-10-22/h7-14H2,1-6H3,(H,24,25)
InChIKeyCKBXFMOMVHACSG-UHFFFAOYSA-N
XLogP3.31
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-ethoxycarbonyl-2-ethyl-7-[2-(3-fluoropropanoyloxy)ethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-2-ethyl-7-[2-(3-fluoropropanoyloxy)ethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoic acid?
The IUPAC name of 4-ethoxycarbonyl-2-ethyl-7-[2-(3-fluoropropanoyloxy)ethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoic acid (CID 118602080) is 4-ethoxycarbonyl-2-ethyl-7-[2-(3-fluoropropanoyloxy)ethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoic acid.
What is the SMILES notation for 4-ethoxycarbonyl-2-ethyl-7-[2-(3-fluoropropanoyloxy)ethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoic acid?
The canonical SMILES for 4-ethoxycarbonyl-2-ethyl-7-[2-(3-fluoropropanoyloxy)ethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoic acid is CCOC(=O)C(C)(CC(C)(C)C(=O)OCCOC(=O)CCF)CC(C)(CC)C(=O)O.
What is the InChIKey of 4-ethoxycarbonyl-2-ethyl-7-[2-(3-fluoropropanoyloxy)ethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoic acid?
The InChIKey is CKBXFMOMVHACSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35FO8/c1-7-20(5,16(24)25)14-21(6,18(27)28-8-2)13-19(3,4)17(26)30-12-11-29-15(23)9-10-22/h7-14H2,1-6H3,(H,24,25).
What are the key properties of 4-ethoxycarbonyl-2-ethyl-7-[2-(3-fluoropropanoyloxy)ethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoic acid?
4-ethoxycarbonyl-2-ethyl-7-[2-(3-fluoropropanoyloxy)ethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoic acid has a molecular weight of 434.50 g/mol, XLogP of 3.31, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-2-ethyl-7-[2-(3-fluoropropanoyloxy)ethoxy]-2,4,6,6-tetramethyl-7-oxoheptanoic acid is sourced from PubChem (CID 118602080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).