2-ethyl-2-fluorohept-3-ynoic acid

C9H13FO2 — CID 145080956

IUPAC2-ethyl-2-fluorohept-3-ynoic acid
SMILESCCCC#CC(F)(CC)C(=O)O
InChIInChI=1S/C9H13FO2/c1-3-5-6-7-9(10,4-2)8(11)12/h3-5H2,1-2H3,(H,11,12)
InChIKeyGXKVYUUYUSKDFH-UHFFFAOYSA-N
MW172.20 g/mol
LogP1.99
Rot. Bonds3

About 2-ethyl-2-fluorohept-3-ynoic acid

2-ethyl-2-fluorohept-3-ynoic acid (PubChem CID 145080956) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is 2-ethyl-2-fluorohept-3-ynoic acid.

Molecular Properties

Compound Name2-ethyl-2-fluorohept-3-ynoic acid
PubChem CID145080956
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Name2-ethyl-2-fluorohept-3-ynoic acid
SMILESCCCC#CC(F)(CC)C(=O)O
InChIInChI=1S/C9H13FO2/c1-3-5-6-7-9(10,4-2)8(11)12/h3-5H2,1-2H3,(H,11,12)
InChIKeyGXKVYUUYUSKDFH-UHFFFAOYSA-N
XLogP1.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-ethyl-2-fluorohept-3-ynoic acid?
The IUPAC name of 2-ethyl-2-fluorohept-3-ynoic acid (CID 145080956) is 2-ethyl-2-fluorohept-3-ynoic acid.
What is the SMILES notation for 2-ethyl-2-fluorohept-3-ynoic acid?
The canonical SMILES for 2-ethyl-2-fluorohept-3-ynoic acid is CCCC#CC(F)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-fluorohept-3-ynoic acid?
The InChIKey is GXKVYUUYUSKDFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2/c1-3-5-6-7-9(10,4-2)8(11)12/h3-5H2,1-2H3,(H,11,12).
What are the key properties of 2-ethyl-2-fluorohept-3-ynoic acid?
2-ethyl-2-fluorohept-3-ynoic acid has a molecular weight of 172.20 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-fluorohept-3-ynoic acid is sourced from PubChem (CID 145080956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).