5,5,6,7,7,7-hexafluoro-4-methylhept-2-enoic acid

C8H8F6O2 — CID 54175321

IUPAC5,5,6,7,7,7-hexafluoro-4-methylhept-2-enoic acid
SMILESCC(C=CC(=O)O)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C8H8F6O2/c1-4(2-3-5(15)16)7(10,11)6(9)8(12,13)14/h2-4,6H,1H3,(H,15,16)
InChIKeyOXXINESRPXOPMM-UHFFFAOYSA-N
MW250.14 g/mol
LogP2.80
Rot. Bonds4

About 5,5,6,7,7,7-hexafluoro-4-methylhept-2-enoic acid

5,5,6,7,7,7-hexafluoro-4-methylhept-2-enoic acid (PubChem CID 54175321) has the molecular formula C8H8F6O2 and a molecular weight of 250.14 g/mol. Its IUPAC name is 5,5,6,7,7,7-hexafluoro-4-methylhept-2-enoic acid.

Molecular Properties

Compound Name5,5,6,7,7,7-hexafluoro-4-methylhept-2-enoic acid
PubChem CID54175321
Molecular FormulaC8H8F6O2
Molecular Weight250.14 g/mol
Exact Mass250.04
IUPAC Name5,5,6,7,7,7-hexafluoro-4-methylhept-2-enoic acid
SMILESCC(C=CC(=O)O)C(F)(F)C(F)C(F)(F)F
InChIInChI=1S/C8H8F6O2/c1-4(2-3-5(15)16)7(10,11)6(9)8(12,13)14/h2-4,6H,1H3,(H,15,16)
InChIKeyOXXINESRPXOPMM-UHFFFAOYSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,5,6,7,7,7-hexafluoro-4-methylhept-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-6-methylhept-2-enoic acid
CID 10374557
(E)-5,5,5-trifluoro-4-methylpent-2-enoic acid
CID 131239219
(E,5S)-5-methylhept-2-enoic acid
CID 12974162
(2E)-4-Ethyl-2,6-heptadienoic acid
CID 12681390
(2E)-4-methyloct-2-enoic acid
CID 15642554
4-Methyloct-2-enoic acid
CID 57184038
(E)-4-ethyl-2-fluorohex-2-enoic acid
CID 133638865
5,5,6,6,7,7,7-Heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic acid
CID 2774852
(E)-5,5,6,6,7,7,7-heptafluoro-4,4-bis(trifluoromethyl)hept-2-enoic Acid
CID 5708501
(E)-4-Ethylhex-2-enoic acid
CID 6437410
(2E,8E)-5,5,6,6-tetrafluorodeca-2,8-dienedioic acid
CID 17981108
(E)-4,4,5,5,6-pentafluoro-2-methylhept-2-enoic acid
CID 21692145

Frequently Asked Questions

What is the IUPAC name of 5,5,6,7,7,7-hexafluoro-4-methylhept-2-enoic acid?
The IUPAC name of 5,5,6,7,7,7-hexafluoro-4-methylhept-2-enoic acid (CID 54175321) is 5,5,6,7,7,7-hexafluoro-4-methylhept-2-enoic acid.
What is the SMILES notation for 5,5,6,7,7,7-hexafluoro-4-methylhept-2-enoic acid?
The canonical SMILES for 5,5,6,7,7,7-hexafluoro-4-methylhept-2-enoic acid is CC(C=CC(=O)O)C(F)(F)C(F)C(F)(F)F.
What is the InChIKey of 5,5,6,7,7,7-hexafluoro-4-methylhept-2-enoic acid?
The InChIKey is OXXINESRPXOPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6O2/c1-4(2-3-5(15)16)7(10,11)6(9)8(12,13)14/h2-4,6H,1H3,(H,15,16).
What are the key properties of 5,5,6,7,7,7-hexafluoro-4-methylhept-2-enoic acid?
5,5,6,7,7,7-hexafluoro-4-methylhept-2-enoic acid has a molecular weight of 250.14 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,6,7,7,7-hexafluoro-4-methylhept-2-enoic acid is sourced from PubChem (CID 54175321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).