methyl 2,2-difluoro-3,3-dimethylpent-4-enoate

C8H12F2O2 — CID 11843705

IUPACmethyl 2,2-difluoro-3,3-dimethylpent-4-enoate
SMILESC=CC(C)(C)C(F)(F)C(=O)OC
InChIInChI=1S/C8H12F2O2/c1-5-7(2,3)8(9,10)6(11)12-4/h5H,1H2,2-4H3
InChIKeyKSAOSJXEYWUHGE-UHFFFAOYSA-N
MW178.18 g/mol
LogP2.01
Rot. Bonds3

About methyl 2,2-difluoro-3,3-dimethylpent-4-enoate

methyl 2,2-difluoro-3,3-dimethylpent-4-enoate (PubChem CID 11843705) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is methyl 2,2-difluoro-3,3-dimethylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-3,3-dimethylpent-4-enoate
PubChem CID11843705
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Namemethyl 2,2-difluoro-3,3-dimethylpent-4-enoate
SMILESC=CC(C)(C)C(F)(F)C(=O)OC
InChIInChI=1S/C8H12F2O2/c1-5-7(2,3)8(9,10)6(11)12-4/h5H,1H2,2-4H3
InChIKeyKSAOSJXEYWUHGE-UHFFFAOYSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-3,3-dimethylpent-4-enoate?
The IUPAC name of methyl 2,2-difluoro-3,3-dimethylpent-4-enoate (CID 11843705) is methyl 2,2-difluoro-3,3-dimethylpent-4-enoate.
What is the SMILES notation for methyl 2,2-difluoro-3,3-dimethylpent-4-enoate?
The canonical SMILES for methyl 2,2-difluoro-3,3-dimethylpent-4-enoate is C=CC(C)(C)C(F)(F)C(=O)OC.
What is the InChIKey of methyl 2,2-difluoro-3,3-dimethylpent-4-enoate?
The InChIKey is KSAOSJXEYWUHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-5-7(2,3)8(9,10)6(11)12-4/h5H,1H2,2-4H3.
What are the key properties of methyl 2,2-difluoro-3,3-dimethylpent-4-enoate?
methyl 2,2-difluoro-3,3-dimethylpent-4-enoate has a molecular weight of 178.18 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-3,3-dimethylpent-4-enoate is sourced from PubChem (CID 11843705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).