oct-1-en-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate

C12H15F7O2 — CID 91695233

IUPACoct-1-en-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC=CC(CCCCC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F7O2/c1-3-5-6-7-8(4-2)21-9(20)10(13,14)11(15,16)12(17,18)19/h4,8H,2-3,5-7H2,1H3
InChIKeyQROWCCNORFAIJS-UHFFFAOYSA-N
MW324.24 g/mol
LogP4.50
Rot. Bonds8

About oct-1-en-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate

oct-1-en-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91695233) has the molecular formula C12H15F7O2 and a molecular weight of 324.24 g/mol. Its IUPAC name is oct-1-en-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Nameoct-1-en-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91695233
Molecular FormulaC12H15F7O2
Molecular Weight324.24 g/mol
Exact Mass324.10
IUPAC Nameoct-1-en-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC=CC(CCCCC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H15F7O2/c1-3-5-6-7-8(4-2)21-9(20)10(13,14)11(15,16)12(17,18)19/h4,8H,2-3,5-7H2,1H3
InChIKeyQROWCCNORFAIJS-UHFFFAOYSA-N
XLogP4.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.24
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Octen-3-yl butyrate
CID 27892
1-Octen-3-YL propionate
CID 545739
(R)-oct-1-en-3-yl butyrate
CID 24884436
1-Octen-3-ol, trifluoroacetate
CID 14535359
1-Octen-3-ol, pentafluoropropionate
CID 91691550
Succinic acid, 1,1,1-trifluoroprop-2-yl oct-1-en-3-yl ester
CID 91732363
Succinic acid, 2,2,3,3-tetrafluoropropyl oct-1-en-3-yl ester
CID 91734875
Glutaric acid, oct-1-en-3-yl 2,2,3,3-tetrafluoropropyl ester
CID 91736588
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl oct-1-en-3-yl ester
CID 91742196
Glutaric acid, oct-1-en-3-yl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91742888
[(6S)-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyloxy)oct-7-enyl] acetate
CID 134889183
Hex-1-en-3-yl 2,2,2-trifluoroacetate
CID 176435500

Frequently Asked Questions

What is the IUPAC name of oct-1-en-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of oct-1-en-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91695233) is oct-1-en-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for oct-1-en-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for oct-1-en-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate is C=CC(CCCCC)OC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of oct-1-en-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is QROWCCNORFAIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F7O2/c1-3-5-6-7-8(4-2)21-9(20)10(13,14)11(15,16)12(17,18)19/h4,8H,2-3,5-7H2,1H3.
What are the key properties of oct-1-en-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate?
oct-1-en-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 324.24 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-1-en-3-yl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91695233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).