diethyl (6S)-6-[(1S)-1-fluoroethyl]-3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate

C16H25FO4 — CID 10804177

IUPACdiethyl (6S)-6-[(1S)-1-fluoroethyl]-3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=C(C)C[C@@H]1[C@H](C)F
InChIInChI=1S/C16H25FO4/c1-6-20-14(18)16(15(19)21-7-2)9-11(4)10(3)8-13(16)12(5)17/h12-13H,6-9H2,1-5H3/t12-,13+/m0/s1
InChIKeySGXUZJMPCJSDEY-QWHCGFSZSA-N
MW300.37 g/mol
LogP3.20
Rot. Bonds5

About diethyl (6S)-6-[(1S)-1-fluoroethyl]-3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate

diethyl (6S)-6-[(1S)-1-fluoroethyl]-3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate (PubChem CID 10804177) has the molecular formula C16H25FO4 and a molecular weight of 300.37 g/mol. Its IUPAC name is diethyl (6S)-6-[(1S)-1-fluoroethyl]-3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (6S)-6-[(1S)-1-fluoroethyl]-3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate
PubChem CID10804177
Molecular FormulaC16H25FO4
Molecular Weight300.37 g/mol
Exact Mass300.17
IUPAC Namediethyl (6S)-6-[(1S)-1-fluoroethyl]-3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(C)=C(C)C[C@@H]1[C@H](C)F
InChIInChI=1S/C16H25FO4/c1-6-20-14(18)16(15(19)21-7-2)9-11(4)10(3)8-13(16)12(5)17/h12-13H,6-9H2,1-5H3/t12-,13+/m0/s1
InChIKeySGXUZJMPCJSDEY-QWHCGFSZSA-N
XLogP3.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.20
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (6S)-6-[(1S)-1-fluoroethyl]-3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate?
The IUPAC name of diethyl (6S)-6-[(1S)-1-fluoroethyl]-3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate (CID 10804177) is diethyl (6S)-6-[(1S)-1-fluoroethyl]-3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate.
What is the SMILES notation for diethyl (6S)-6-[(1S)-1-fluoroethyl]-3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate?
The canonical SMILES for diethyl (6S)-6-[(1S)-1-fluoroethyl]-3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(C)=C(C)C[C@@H]1[C@H](C)F.
What is the InChIKey of diethyl (6S)-6-[(1S)-1-fluoroethyl]-3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate?
The InChIKey is SGXUZJMPCJSDEY-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H25FO4/c1-6-20-14(18)16(15(19)21-7-2)9-11(4)10(3)8-13(16)12(5)17/h12-13H,6-9H2,1-5H3/t12-,13+/m0/s1.
What are the key properties of diethyl (6S)-6-[(1S)-1-fluoroethyl]-3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate?
diethyl (6S)-6-[(1S)-1-fluoroethyl]-3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate has a molecular weight of 300.37 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (6S)-6-[(1S)-1-fluoroethyl]-3,4-dimethylcyclohex-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 10804177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).