(E)-2-(1,1-difluoropropyl)pent-3-enoic acid

C8H12F2O2 — CID 10329878

IUPAC(E)-2-(1,1-difluoropropyl)pent-3-enoic acid
SMILESC/C=C/C(C(=O)O)C(F)(F)CC
InChIInChI=1S/C8H12F2O2/c1-3-5-6(7(11)12)8(9,10)4-2/h3,5-6H,4H2,1-2H3,(H,11,12)/b5-3+
InChIKeyCWVDCEIPZCNPTR-HWKANZROSA-N
MW178.18 g/mol
LogP2.31
Rot. Bonds4

About (E)-2-(1,1-difluoropropyl)pent-3-enoic acid

(E)-2-(1,1-difluoropropyl)pent-3-enoic acid (PubChem CID 10329878) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is (E)-2-(1,1-difluoropropyl)pent-3-enoic acid.

Molecular Properties

Compound Name(E)-2-(1,1-difluoropropyl)pent-3-enoic acid
PubChem CID10329878
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Name(E)-2-(1,1-difluoropropyl)pent-3-enoic acid
SMILESC/C=C/C(C(=O)O)C(F)(F)CC
InChIInChI=1S/C8H12F2O2/c1-3-5-6(7(11)12)8(9,10)4-2/h3,5-6H,4H2,1-2H3,(H,11,12)/b5-3+
InChIKeyCWVDCEIPZCNPTR-HWKANZROSA-N
XLogP2.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (E)-2-(1,1-difluoropropyl)pent-3-enoic acid?
The IUPAC name of (E)-2-(1,1-difluoropropyl)pent-3-enoic acid (CID 10329878) is (E)-2-(1,1-difluoropropyl)pent-3-enoic acid.
What is the SMILES notation for (E)-2-(1,1-difluoropropyl)pent-3-enoic acid?
The canonical SMILES for (E)-2-(1,1-difluoropropyl)pent-3-enoic acid is C/C=C/C(C(=O)O)C(F)(F)CC.
What is the InChIKey of (E)-2-(1,1-difluoropropyl)pent-3-enoic acid?
The InChIKey is CWVDCEIPZCNPTR-HWKANZROSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-3-5-6(7(11)12)8(9,10)4-2/h3,5-6H,4H2,1-2H3,(H,11,12)/b5-3+.
What are the key properties of (E)-2-(1,1-difluoropropyl)pent-3-enoic acid?
(E)-2-(1,1-difluoropropyl)pent-3-enoic acid has a molecular weight of 178.18 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,1-difluoropropyl)pent-3-enoic acid is sourced from PubChem (CID 10329878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).