1-ethenyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-4-methylcyclopentane

C18H13F21 — CID 130218430

IUPAC1-ethenyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-4-methylcyclopentane
SMILESC=CC1CC(C)CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H13F21/c1-3-7-4-6(2)5-8(7)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h3,6-8H,1,4-5H2,2H3
InChIKeyQYKUAGQNISGDMA-UHFFFAOYSA-N
MW628.26 g/mol
LogP9.11
Rot. Bonds10

About 1-ethenyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-4-methylcyclopentane

1-ethenyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-4-methylcyclopentane (PubChem CID 130218430) has the molecular formula C18H13F21 and a molecular weight of 628.26 g/mol. Its IUPAC name is 1-ethenyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-4-methylcyclopentane.

Molecular Properties

Compound Name1-ethenyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-4-methylcyclopentane
PubChem CID130218430
Molecular FormulaC18H13F21
Molecular Weight628.26 g/mol
Exact Mass628.07
IUPAC Name1-ethenyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-4-methylcyclopentane
SMILESC=CC1CC(C)CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H13F21/c1-3-7-4-6(2)5-8(7)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h3,6-8H,1,4-5H2,2H3
InChIKeyQYKUAGQNISGDMA-UHFFFAOYSA-N
XLogP9.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.26
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-ethenyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-4-methylcyclopentane with MolForge

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,10,10,11,11,12,12,13,13,14,14,15,15,15-Hexacosafluoro-8-prop-2-enylpentadecane
CID 162538604
5-(Henicosafluorodecyl)norborna-2-ene
CID 14024090
5,6-Bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)bicyclo[2.2.1]hept-2-ene
CID 14024093
5-Ethenyl-1,1,1,2,2,3,3,4,4-nonafluorodecane
CID 19760605
14,14,15,15,15-Pentafluoro-8-methylpentadec-1-ene
CID 20579544
14,14,15,15,15-Pentafluoro-9-methylpentadec-1-ene
CID 20579546
15,15,16,16,16-Pentafluoro-8-methylhexadec-1-ene
CID 20579547
15,15,16,16,16-Pentafluoro-9-methylhexadec-1-ene
CID 20579548
16,16,17,17,17-Pentafluoro-9-methylheptadec-1-ene
CID 20579549
3,4,4,5,5,6,6,7,7,8,8,8-Dodecafluoro-3-propan-2-yloct-1-ene
CID 23190443
1,1,2,4,4-Pentafluoro-3-(1,1,2-trifluorobut-3-enyl)cyclopentane
CID 57792902
9,9,11,11,13,14,14,14-Octafluoro-13-methyl-3,5,7-tris(trifluoromethyl)tetradec-1-ene
CID 58419035

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-4-methylcyclopentane?
The IUPAC name of 1-ethenyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-4-methylcyclopentane (CID 130218430) is 1-ethenyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-4-methylcyclopentane.
What is the SMILES notation for 1-ethenyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-4-methylcyclopentane?
The canonical SMILES for 1-ethenyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-4-methylcyclopentane is C=CC1CC(C)CC1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-ethenyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-4-methylcyclopentane?
The InChIKey is QYKUAGQNISGDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F21/c1-3-7-4-6(2)5-8(7)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)17(35,36)18(37,38)39/h3,6-8H,1,4-5H2,2H3.
What are the key properties of 1-ethenyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-4-methylcyclopentane?
1-ethenyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-4-methylcyclopentane has a molecular weight of 628.26 g/mol, XLogP of 9.11, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-4-methylcyclopentane is sourced from PubChem (CID 130218430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).