4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methylpent-2-enoic acid

C10H11F7O3 — CID 87574056

IUPAC4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methylpent-2-enoic acid
SMILESCC(=CC(C)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H11F7O3/c1-5(7(18)19)3-6(2)20-4-8(11,12)9(13,14)10(15,16)17/h3,6H,4H2,1-2H3,(H,18,19)
InChIKeyKWUUCJJCHATQPZ-UHFFFAOYSA-N
MW312.18 g/mol
LogP3.26
Rot. Bonds6

About 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methylpent-2-enoic acid

4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methylpent-2-enoic acid (PubChem CID 87574056) has the molecular formula C10H11F7O3 and a molecular weight of 312.18 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methylpent-2-enoic acid.

Molecular Properties

Compound Name4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methylpent-2-enoic acid
PubChem CID87574056
Molecular FormulaC10H11F7O3
Molecular Weight312.18 g/mol
Exact Mass312.06
IUPAC Name4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methylpent-2-enoic acid
SMILESCC(=CC(C)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C10H11F7O3/c1-5(7(18)19)3-6(2)20-4-8(11,12)9(13,14)10(15,16)17/h3,6H,4H2,1-2H3,(H,18,19)
InChIKeyKWUUCJJCHATQPZ-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.18
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methylpent-2-enoic acid?
The IUPAC name of 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methylpent-2-enoic acid (CID 87574056) is 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methylpent-2-enoic acid.
What is the SMILES notation for 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methylpent-2-enoic acid?
The canonical SMILES for 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methylpent-2-enoic acid is CC(=CC(C)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methylpent-2-enoic acid?
The InChIKey is KWUUCJJCHATQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F7O3/c1-5(7(18)19)3-6(2)20-4-8(11,12)9(13,14)10(15,16)17/h3,6H,4H2,1-2H3,(H,18,19).
What are the key properties of 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methylpent-2-enoic acid?
4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methylpent-2-enoic acid has a molecular weight of 312.18 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,4,4,4-heptafluorobutoxy)-2-methylpent-2-enoic acid is sourced from PubChem (CID 87574056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).