2-(difluoromethylidene)-4-methylpent-4-enoic acid

C7H8F2O2 — CID 123913066

IUPAC2-(difluoromethylidene)-4-methylpent-4-enoic acid
SMILESC=C(C)CC(C(=O)O)=C(F)F
InChIInChI=1S/C7H8F2O2/c1-4(2)3-5(6(8)9)7(10)11/h1,3H2,2H3,(H,10,11)
InChIKeyBOITWLZEMODWHC-UHFFFAOYSA-N
MW162.13 g/mol
LogP2.19
Rot. Bonds3

About 2-(difluoromethylidene)-4-methylpent-4-enoic acid

2-(difluoromethylidene)-4-methylpent-4-enoic acid (PubChem CID 123913066) has the molecular formula C7H8F2O2 and a molecular weight of 162.13 g/mol. Its IUPAC name is 2-(difluoromethylidene)-4-methylpent-4-enoic acid.

Molecular Properties

Compound Name2-(difluoromethylidene)-4-methylpent-4-enoic acid
PubChem CID123913066
Molecular FormulaC7H8F2O2
Molecular Weight162.13 g/mol
Exact Mass162.05
IUPAC Name2-(difluoromethylidene)-4-methylpent-4-enoic acid
SMILESC=C(C)CC(C(=O)O)=C(F)F
InChIInChI=1S/C7H8F2O2/c1-4(2)3-5(6(8)9)7(10)11/h1,3H2,2H3,(H,10,11)
InChIKeyBOITWLZEMODWHC-UHFFFAOYSA-N
XLogP2.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.13
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylidene)-4-methylpent-4-enoic acid?
The IUPAC name of 2-(difluoromethylidene)-4-methylpent-4-enoic acid (CID 123913066) is 2-(difluoromethylidene)-4-methylpent-4-enoic acid.
What is the SMILES notation for 2-(difluoromethylidene)-4-methylpent-4-enoic acid?
The canonical SMILES for 2-(difluoromethylidene)-4-methylpent-4-enoic acid is C=C(C)CC(C(=O)O)=C(F)F.
What is the InChIKey of 2-(difluoromethylidene)-4-methylpent-4-enoic acid?
The InChIKey is BOITWLZEMODWHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2O2/c1-4(2)3-5(6(8)9)7(10)11/h1,3H2,2H3,(H,10,11).
What are the key properties of 2-(difluoromethylidene)-4-methylpent-4-enoic acid?
2-(difluoromethylidene)-4-methylpent-4-enoic acid has a molecular weight of 162.13 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylidene)-4-methylpent-4-enoic acid is sourced from PubChem (CID 123913066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).