1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 5,5,5-trifluoro-2-methylpent-2-enoate

C16H10F20O2 — CID 151533404

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 5,5,5-trifluoro-2-methylpent-2-enoate
SMILESCC(=CCC(F)(F)F)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F
InChIInChI=1S/C16H10F20O2/c1-6(2-3-9(19,20)21)7(37)38-16(35,36)15(33,34)14(31,32)13(29,30)12(27,28)11(25,26)8(17,18)4-5-10(22,23)24/h2H,3-5H2,1H3
InChIKeyPWYLENQUWKQYHV-UHFFFAOYSA-N
MW614.21 g/mol
LogP8.18
Rot. Bonds11

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 5,5,5-trifluoro-2-methylpent-2-enoate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 5,5,5-trifluoro-2-methylpent-2-enoate (PubChem CID 151533404) has the molecular formula C16H10F20O2 and a molecular weight of 614.21 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 5,5,5-trifluoro-2-methylpent-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 5,5,5-trifluoro-2-methylpent-2-enoate
PubChem CID151533404
Molecular FormulaC16H10F20O2
Molecular Weight614.21 g/mol
Exact Mass614.04
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 5,5,5-trifluoro-2-methylpent-2-enoate
SMILESCC(=CCC(F)(F)F)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F
InChIInChI=1S/C16H10F20O2/c1-6(2-3-9(19,20)21)7(37)38-16(35,36)15(33,34)14(31,32)13(29,30)12(27,28)11(25,26)8(17,18)4-5-10(22,23)24/h2H,3-5H2,1H3
InChIKeyPWYLENQUWKQYHV-UHFFFAOYSA-N
XLogP8.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.21
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 5,5,5-trifluoro-2-methylpent-2-enoate with MolForge

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Related Compounds

1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctyl acetate
CID 89413806
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl 2-methylpent-2-enoate
CID 173370334
1,1,2,2,3,3,4,4,5,5,6,6,11,11,11-pentadecafluoroundecyl 2-methylprop-2-enoate
CID 168875432
1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate
CID 161190885
trifluoromethyl 6,6,6-trifluoro-2-methylhex-2-enoate
CID 91244071
1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl prop-2-enoate;2-hydroxyethyl prop-2-enoate
CID 162207507
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate
CID 175381852
1,1,2,2,3,3,4,4,5,5,6,6,7,7,12,12,12-heptadecafluorododecyl prop-2-enoate
CID 87847189
1,1,2,2,3,3,4,4,5,5,10,10,10-tridecafluorodecyl prop-2-enoate
CID 175790972
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,16,16,16-nonacosafluorohexadecyl 3-(4-methoxyphenyl)prop-2-enoate
CID 139617680
1,1,2,2,3,3,4,4,5,5,8,8,8-tridecafluorooctoxysilane
CID 174993252
(1,1,2,2,3,3,4,4,5,5,11,11,11-tridecafluoro-10-methylundecyl) 2-methylprop-2-enoate
CID 139631410

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 5,5,5-trifluoro-2-methylpent-2-enoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 5,5,5-trifluoro-2-methylpent-2-enoate (CID 151533404) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 5,5,5-trifluoro-2-methylpent-2-enoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 5,5,5-trifluoro-2-methylpent-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 5,5,5-trifluoro-2-methylpent-2-enoate is CC(=CCC(F)(F)F)C(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 5,5,5-trifluoro-2-methylpent-2-enoate?
The InChIKey is PWYLENQUWKQYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F20O2/c1-6(2-3-9(19,20)21)7(37)38-16(35,36)15(33,34)14(31,32)13(29,30)12(27,28)11(25,26)8(17,18)4-5-10(22,23)24/h2H,3-5H2,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 5,5,5-trifluoro-2-methylpent-2-enoate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 5,5,5-trifluoro-2-methylpent-2-enoate has a molecular weight of 614.21 g/mol, XLogP of 8.18, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,10,10,10-heptadecafluorodecyl 5,5,5-trifluoro-2-methylpent-2-enoate is sourced from PubChem (CID 151533404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).