3-(1-fluoroethenyl)-2-methylpent-3-enoic acid

C8H11FO2 — CID 56974742

IUPAC3-(1-fluoroethenyl)-2-methylpent-3-enoic acid
SMILESC=C(F)C(=CC)C(C)C(=O)O
InChIInChI=1S/C8H11FO2/c1-4-7(6(3)9)5(2)8(10)11/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyCSJKDDCIOGKBTR-UHFFFAOYSA-N
MW158.17 g/mol
LogP2.14
Rot. Bonds3

About 3-(1-fluoroethenyl)-2-methylpent-3-enoic acid

3-(1-fluoroethenyl)-2-methylpent-3-enoic acid (PubChem CID 56974742) has the molecular formula C8H11FO2 and a molecular weight of 158.17 g/mol. Its IUPAC name is 3-(1-fluoroethenyl)-2-methylpent-3-enoic acid.

Molecular Properties

Compound Name3-(1-fluoroethenyl)-2-methylpent-3-enoic acid
PubChem CID56974742
Molecular FormulaC8H11FO2
Molecular Weight158.17 g/mol
Exact Mass158.07
IUPAC Name3-(1-fluoroethenyl)-2-methylpent-3-enoic acid
SMILESC=C(F)C(=CC)C(C)C(=O)O
InChIInChI=1S/C8H11FO2/c1-4-7(6(3)9)5(2)8(10)11/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyCSJKDDCIOGKBTR-UHFFFAOYSA-N
XLogP2.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.17
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-fluoroethenyl)-2-methylpent-3-enoic acid?
The IUPAC name of 3-(1-fluoroethenyl)-2-methylpent-3-enoic acid (CID 56974742) is 3-(1-fluoroethenyl)-2-methylpent-3-enoic acid.
What is the SMILES notation for 3-(1-fluoroethenyl)-2-methylpent-3-enoic acid?
The canonical SMILES for 3-(1-fluoroethenyl)-2-methylpent-3-enoic acid is C=C(F)C(=CC)C(C)C(=O)O.
What is the InChIKey of 3-(1-fluoroethenyl)-2-methylpent-3-enoic acid?
The InChIKey is CSJKDDCIOGKBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FO2/c1-4-7(6(3)9)5(2)8(10)11/h4-5H,3H2,1-2H3,(H,10,11).
What are the key properties of 3-(1-fluoroethenyl)-2-methylpent-3-enoic acid?
3-(1-fluoroethenyl)-2-methylpent-3-enoic acid has a molecular weight of 158.17 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-fluoroethenyl)-2-methylpent-3-enoic acid is sourced from PubChem (CID 56974742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).