fluoro 2,2,3,3-tetramethylpent-4-ynoate

C9H13FO2 — CID 174359263

IUPACfluoro 2,2,3,3-tetramethylpent-4-ynoate
SMILESC#CC(C)(C)C(C)(C)C(=O)OF
InChIInChI=1S/C9H13FO2/c1-6-8(2,3)9(4,5)7(11)12-10/h1H,2-5H3
InChIKeyMMOODEVWCRZSLW-UHFFFAOYSA-N
MW172.20 g/mol
LogP2.10
Rot. Bonds2

About fluoro 2,2,3,3-tetramethylpent-4-ynoate

fluoro 2,2,3,3-tetramethylpent-4-ynoate (PubChem CID 174359263) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is fluoro 2,2,3,3-tetramethylpent-4-ynoate.

Molecular Properties

Compound Namefluoro 2,2,3,3-tetramethylpent-4-ynoate
PubChem CID174359263
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Namefluoro 2,2,3,3-tetramethylpent-4-ynoate
SMILESC#CC(C)(C)C(C)(C)C(=O)OF
InChIInChI=1S/C9H13FO2/c1-6-8(2,3)9(4,5)7(11)12-10/h1H,2-5H3
InChIKeyMMOODEVWCRZSLW-UHFFFAOYSA-N
XLogP2.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoro 2,2,3,3-tetramethylpent-4-ynoate?
The IUPAC name of fluoro 2,2,3,3-tetramethylpent-4-ynoate (CID 174359263) is fluoro 2,2,3,3-tetramethylpent-4-ynoate.
What is the SMILES notation for fluoro 2,2,3,3-tetramethylpent-4-ynoate?
The canonical SMILES for fluoro 2,2,3,3-tetramethylpent-4-ynoate is C#CC(C)(C)C(C)(C)C(=O)OF.
What is the InChIKey of fluoro 2,2,3,3-tetramethylpent-4-ynoate?
The InChIKey is MMOODEVWCRZSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2/c1-6-8(2,3)9(4,5)7(11)12-10/h1H,2-5H3.
What are the key properties of fluoro 2,2,3,3-tetramethylpent-4-ynoate?
fluoro 2,2,3,3-tetramethylpent-4-ynoate has a molecular weight of 172.20 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2,2,3,3-tetramethylpent-4-ynoate is sourced from PubChem (CID 174359263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).