2-O-(2-fluoroethyl) 4-O,6-O-dimethyl 5-(3-methoxy-2,2-dimethyl-3-oxopropyl)-3,7-dimethylnonane-2,4,6-tricarboxylate

C24H41FO8 — CID 91307570

IUPAC2-O-(2-fluoroethyl) 4-O,6-O-dimethyl 5-(3-methoxy-2,2-dimethyl-3-oxopropyl)-3,7-dimethylnonane-2,4,6-tricarboxylate
SMILESCCC(C)(CC(CC(C)(C)C(=O)OC)(CC(C)(CC)C(=O)OCCF)C(=O)OC)C(=O)OC
InChIInChI=1S/C24H41FO8/c1-10-22(5,18(27)31-8)15-24(20(29)32-9,14-21(3,4)17(26)30-7)16-23(6,11-2)19(28)33-13-12-25/h10-16H2,1-9H3
InChIKeyYGNDSDUCYDBTBS-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.03
Rot. Bonds14

About 2-O-(2-fluoroethyl) 4-O,6-O-dimethyl 5-(3-methoxy-2,2-dimethyl-3-oxopropyl)-3,7-dimethylnonane-2,4,6-tricarboxylate

2-O-(2-fluoroethyl) 4-O,6-O-dimethyl 5-(3-methoxy-2,2-dimethyl-3-oxopropyl)-3,7-dimethylnonane-2,4,6-tricarboxylate (PubChem CID 91307570) has the molecular formula C24H41FO8 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-O-(2-fluoroethyl) 4-O,6-O-dimethyl 5-(3-methoxy-2,2-dimethyl-3-oxopropyl)-3,7-dimethylnonane-2,4,6-tricarboxylate.

Molecular Properties

Compound Name2-O-(2-fluoroethyl) 4-O,6-O-dimethyl 5-(3-methoxy-2,2-dimethyl-3-oxopropyl)-3,7-dimethylnonane-2,4,6-tricarboxylate
PubChem CID91307570
Molecular FormulaC24H41FO8
Molecular Weight476.58 g/mol
Exact Mass476.28
IUPAC Name2-O-(2-fluoroethyl) 4-O,6-O-dimethyl 5-(3-methoxy-2,2-dimethyl-3-oxopropyl)-3,7-dimethylnonane-2,4,6-tricarboxylate
SMILESCCC(C)(CC(CC(C)(C)C(=O)OC)(CC(C)(CC)C(=O)OCCF)C(=O)OC)C(=O)OC
InChIInChI=1S/C24H41FO8/c1-10-22(5,18(27)31-8)15-24(20(29)32-9,14-21(3,4)17(26)30-7)16-23(6,11-2)19(28)33-13-12-25/h10-16H2,1-9H3
InChIKeyYGNDSDUCYDBTBS-UHFFFAOYSA-N
XLogP4.03
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-(2-fluoroethyl) 4-O,6-O-dimethyl 5-(3-methoxy-2,2-dimethyl-3-oxopropyl)-3,7-dimethylnonane-2,4,6-tricarboxylate?
The IUPAC name of 2-O-(2-fluoroethyl) 4-O,6-O-dimethyl 5-(3-methoxy-2,2-dimethyl-3-oxopropyl)-3,7-dimethylnonane-2,4,6-tricarboxylate (CID 91307570) is 2-O-(2-fluoroethyl) 4-O,6-O-dimethyl 5-(3-methoxy-2,2-dimethyl-3-oxopropyl)-3,7-dimethylnonane-2,4,6-tricarboxylate.
What is the SMILES notation for 2-O-(2-fluoroethyl) 4-O,6-O-dimethyl 5-(3-methoxy-2,2-dimethyl-3-oxopropyl)-3,7-dimethylnonane-2,4,6-tricarboxylate?
The canonical SMILES for 2-O-(2-fluoroethyl) 4-O,6-O-dimethyl 5-(3-methoxy-2,2-dimethyl-3-oxopropyl)-3,7-dimethylnonane-2,4,6-tricarboxylate is CCC(C)(CC(CC(C)(C)C(=O)OC)(CC(C)(CC)C(=O)OCCF)C(=O)OC)C(=O)OC.
What is the InChIKey of 2-O-(2-fluoroethyl) 4-O,6-O-dimethyl 5-(3-methoxy-2,2-dimethyl-3-oxopropyl)-3,7-dimethylnonane-2,4,6-tricarboxylate?
The InChIKey is YGNDSDUCYDBTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41FO8/c1-10-22(5,18(27)31-8)15-24(20(29)32-9,14-21(3,4)17(26)30-7)16-23(6,11-2)19(28)33-13-12-25/h10-16H2,1-9H3.
What are the key properties of 2-O-(2-fluoroethyl) 4-O,6-O-dimethyl 5-(3-methoxy-2,2-dimethyl-3-oxopropyl)-3,7-dimethylnonane-2,4,6-tricarboxylate?
2-O-(2-fluoroethyl) 4-O,6-O-dimethyl 5-(3-methoxy-2,2-dimethyl-3-oxopropyl)-3,7-dimethylnonane-2,4,6-tricarboxylate has a molecular weight of 476.58 g/mol, XLogP of 4.03, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-fluoroethyl) 4-O,6-O-dimethyl 5-(3-methoxy-2,2-dimethyl-3-oxopropyl)-3,7-dimethylnonane-2,4,6-tricarboxylate is sourced from PubChem (CID 91307570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).