dimethyl 2-[(3R)-6-fluorohex-1-en-3-yl]propanedioate

C11H17FO4 — CID 155933911

IUPACdimethyl 2-[(3R)-6-fluorohex-1-en-3-yl]propanedioate
SMILESC=C[C@@H](CCCF)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H17FO4/c1-4-8(6-5-7-12)9(10(13)15-2)11(14)16-3/h4,8-9H,1,5-7H2,2-3H3/t8-/m0/s1
InChIKeyNDHUTRFGXYNOAH-QMMMGPOBSA-N
MW232.25 g/mol
LogP1.50
Rot. Bonds7

About dimethyl 2-[(3R)-6-fluorohex-1-en-3-yl]propanedioate

dimethyl 2-[(3R)-6-fluorohex-1-en-3-yl]propanedioate (PubChem CID 155933911) has the molecular formula C11H17FO4 and a molecular weight of 232.25 g/mol. Its IUPAC name is dimethyl 2-[(3R)-6-fluorohex-1-en-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3R)-6-fluorohex-1-en-3-yl]propanedioate
PubChem CID155933911
Molecular FormulaC11H17FO4
Molecular Weight232.25 g/mol
Exact Mass232.11
IUPAC Namedimethyl 2-[(3R)-6-fluorohex-1-en-3-yl]propanedioate
SMILESC=C[C@@H](CCCF)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H17FO4/c1-4-8(6-5-7-12)9(10(13)15-2)11(14)16-3/h4,8-9H,1,5-7H2,2-3H3/t8-/m0/s1
InChIKeyNDHUTRFGXYNOAH-QMMMGPOBSA-N
XLogP1.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dimethyl 2-[(3R)-6-fluorohex-1-en-3-yl]propanedioate 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 dimethyl 2-[(3R)-6-fluorohex-1-en-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(3R)-6-fluorohex-1-en-3-yl]propanedioate (CID 155933911) is dimethyl 2-[(3R)-6-fluorohex-1-en-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3R)-6-fluorohex-1-en-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(3R)-6-fluorohex-1-en-3-yl]propanedioate is C=C[C@@H](CCCF)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3R)-6-fluorohex-1-en-3-yl]propanedioate?
The InChIKey is NDHUTRFGXYNOAH-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H17FO4/c1-4-8(6-5-7-12)9(10(13)15-2)11(14)16-3/h4,8-9H,1,5-7H2,2-3H3/t8-/m0/s1.
What are the key properties of dimethyl 2-[(3R)-6-fluorohex-1-en-3-yl]propanedioate?
dimethyl 2-[(3R)-6-fluorohex-1-en-3-yl]propanedioate has a molecular weight of 232.25 g/mol, XLogP of 1.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3R)-6-fluorohex-1-en-3-yl]propanedioate is sourced from PubChem (CID 155933911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).