1-O-ethyl 3-O-methyl 2-(4-carbonofluoridoyloxybutyl)propanedioate

C11H17FO6 — CID 122544068

IUPAC1-O-ethyl 3-O-methyl 2-(4-carbonofluoridoyloxybutyl)propanedioate
SMILESCCOC(=O)C(CCCCOC(=O)F)C(=O)OC
InChIInChI=1S/C11H17FO6/c1-3-17-10(14)8(9(13)16-2)6-4-5-7-18-11(12)15/h8H,3-7H2,1-2H3
InChIKeySWFJJHBIOJZDHP-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.62
Rot. Bonds8

About 1-O-ethyl 3-O-methyl 2-(4-carbonofluoridoyloxybutyl)propanedioate

1-O-ethyl 3-O-methyl 2-(4-carbonofluoridoyloxybutyl)propanedioate (PubChem CID 122544068) has the molecular formula C11H17FO6 and a molecular weight of 264.25 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-(4-carbonofluoridoyloxybutyl)propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-(4-carbonofluoridoyloxybutyl)propanedioate
PubChem CID122544068
Molecular FormulaC11H17FO6
Molecular Weight264.25 g/mol
Exact Mass264.10
IUPAC Name1-O-ethyl 3-O-methyl 2-(4-carbonofluoridoyloxybutyl)propanedioate
SMILESCCOC(=O)C(CCCCOC(=O)F)C(=O)OC
InChIInChI=1S/C11H17FO6/c1-3-17-10(14)8(9(13)16-2)6-4-5-7-18-11(12)15/h8H,3-7H2,1-2H3
InChIKeySWFJJHBIOJZDHP-UHFFFAOYSA-N
XLogP1.62
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl 2-(4-carbonofluoridoyloxybutyl)propanedioate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-(4-carbonofluoridoyloxybutyl)propanedioate (CID 122544068) is 1-O-ethyl 3-O-methyl 2-(4-carbonofluoridoyloxybutyl)propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-(4-carbonofluoridoyloxybutyl)propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-(4-carbonofluoridoyloxybutyl)propanedioate is CCOC(=O)C(CCCCOC(=O)F)C(=O)OC.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2-(4-carbonofluoridoyloxybutyl)propanedioate?
The InChIKey is SWFJJHBIOJZDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO6/c1-3-17-10(14)8(9(13)16-2)6-4-5-7-18-11(12)15/h8H,3-7H2,1-2H3.
What are the key properties of 1-O-ethyl 3-O-methyl 2-(4-carbonofluoridoyloxybutyl)propanedioate?
1-O-ethyl 3-O-methyl 2-(4-carbonofluoridoyloxybutyl)propanedioate has a molecular weight of 264.25 g/mol, XLogP of 1.62, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 2-(4-carbonofluoridoyloxybutyl)propanedioate is sourced from PubChem (CID 122544068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).