hepta-1,6-dien-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate

C11H11F7O2 — CID 91725223

IUPAChepta-1,6-dien-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC=CCC(CC=C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F7O2/c1-3-5-7(6-4-2)20-8(19)9(12,13)10(14,15)11(16,17)18/h3-4,7H,1-2,5-6H2
InChIKeyPHJAIHWJRQETNC-UHFFFAOYSA-N
MW308.19 g/mol
LogP3.88
Rot. Bonds7

About hepta-1,6-dien-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate

hepta-1,6-dien-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91725223) has the molecular formula C11H11F7O2 and a molecular weight of 308.19 g/mol. Its IUPAC name is hepta-1,6-dien-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Namehepta-1,6-dien-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91725223
Molecular FormulaC11H11F7O2
Molecular Weight308.19 g/mol
Exact Mass308.06
IUPAC Namehepta-1,6-dien-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC=CCC(CC=C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H11F7O2/c1-3-5-7(6-4-2)20-8(19)9(12,13)10(14,15)11(16,17)18/h3-4,7H,1-2,5-6H2
InChIKeyPHJAIHWJRQETNC-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,4-Heptafluorobutyl but-3-enoate
CID 131849643
3-Buten-1-ol, heptafluorobutyrate
CID 91692386
5-Hexen-1-ol, pentafluoropropionate
CID 91694348
5-Hexen-1-ol, heptafluorobutyrate
CID 91694349
1,6-Heptadien-4-ol, trifluoroacetate
CID 91694863
4-Penten-2-ol, heptafluorobutyrate
CID 91695232
4-Penten-2-ol, pentafluoropropionate
CID 91710301
Succinic acid, 1,1,1-trifluoroprop-2-yl hept-1,6-dien-4-yl ester
CID 91732378
Succinic acid, 2,2,3,3-tetrafluoropropyl pent-4-en-2-yl ester
CID 91734873
Succinic acid, 2,2,3,3-tetrafluoropropyl hept-1,6-dien-4-yl ester
CID 91734880
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl pent-4-en-2-yl ester
CID 91742195
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl hept-1,6-dien-4-yl ester
CID 91742198

Frequently Asked Questions

What is the IUPAC name of hepta-1,6-dien-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of hepta-1,6-dien-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91725223) is hepta-1,6-dien-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for hepta-1,6-dien-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for hepta-1,6-dien-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate is C=CCC(CC=C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of hepta-1,6-dien-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is PHJAIHWJRQETNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F7O2/c1-3-5-7(6-4-2)20-8(19)9(12,13)10(14,15)11(16,17)18/h3-4,7H,1-2,5-6H2.
What are the key properties of hepta-1,6-dien-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
hepta-1,6-dien-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 308.19 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-1,6-dien-4-yl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91725223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).