[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-4-ethyl-2-fluorohex-2-enoate

C14H21FO4 — CID 101176682

IUPAC[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-4-ethyl-2-fluorohex-2-enoate
SMILESCCC(/C=C(/F)C(=O)O[C@@H]1C(=O)OCC1(C)C)CC
InChIInChI=1S/C14H21FO4/c1-5-9(6-2)7-10(15)12(16)19-11-13(17)18-8-14(11,3)4/h7,9,11H,5-6,8H2,1-4H3/b10-7+/t11-/m1/s1
InChIKeyIEBFNPYZEATXSI-PFEDMVJOSA-N
MW272.32 g/mol
LogP2.77
Rot. Bonds5

About [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-4-ethyl-2-fluorohex-2-enoate

[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-4-ethyl-2-fluorohex-2-enoate (PubChem CID 101176682) has the molecular formula C14H21FO4 and a molecular weight of 272.32 g/mol. Its IUPAC name is [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-4-ethyl-2-fluorohex-2-enoate.

Molecular Properties

Compound Name[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-4-ethyl-2-fluorohex-2-enoate
PubChem CID101176682
Molecular FormulaC14H21FO4
Molecular Weight272.32 g/mol
Exact Mass272.14
IUPAC Name[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-4-ethyl-2-fluorohex-2-enoate
SMILESCCC(/C=C(/F)C(=O)O[C@@H]1C(=O)OCC1(C)C)CC
InChIInChI=1S/C14H21FO4/c1-5-9(6-2)7-10(15)12(16)19-11-13(17)18-8-14(11,3)4/h7,9,11H,5-6,8H2,1-4H3/b10-7+/t11-/m1/s1
InChIKeyIEBFNPYZEATXSI-PFEDMVJOSA-N
XLogP2.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-4-ethyl-2-fluorohex-2-enoate with MolForge

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Related Compounds

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 4-methylcyclohexa-1,4-diene-1-carboxylate
CID 144509449
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-pent-2-enoate
CID 10774888
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-2,4-dimethylpent-2-enoate
CID 11287907
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2E)-4-methylhexa-2,5-dienoate
CID 11736555
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (Z)-2,4-dimethylpent-2-enoate
CID 101133596

Frequently Asked Questions

What is the IUPAC name of [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-4-ethyl-2-fluorohex-2-enoate?
The IUPAC name of [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-4-ethyl-2-fluorohex-2-enoate (CID 101176682) is [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-4-ethyl-2-fluorohex-2-enoate.
What is the SMILES notation for [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-4-ethyl-2-fluorohex-2-enoate?
The canonical SMILES for [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-4-ethyl-2-fluorohex-2-enoate is CCC(/C=C(/F)C(=O)O[C@@H]1C(=O)OCC1(C)C)CC.
What is the InChIKey of [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-4-ethyl-2-fluorohex-2-enoate?
The InChIKey is IEBFNPYZEATXSI-PFEDMVJOSA-N. The full InChI is InChI=1S/C14H21FO4/c1-5-9(6-2)7-10(15)12(16)19-11-13(17)18-8-14(11,3)4/h7,9,11H,5-6,8H2,1-4H3/b10-7+/t11-/m1/s1.
What are the key properties of [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-4-ethyl-2-fluorohex-2-enoate?
[(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-4-ethyl-2-fluorohex-2-enoate has a molecular weight of 272.32 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4,4-dimethyl-2-oxooxolan-3-yl] (E)-4-ethyl-2-fluorohex-2-enoate is sourced from PubChem (CID 101176682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).