1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid

C13H4F20O2 — CID 175128551

IUPAC1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid
SMILESC=CC(=O)O.FC(F)=C(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/C10F20.C3H4O2/c11-1(2(12)13)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)30;1-2-3(4)5/h;2H,1H2,(H,4,5)
InChIKeySQTXKUWEZCYFBA-UHFFFAOYSA-N
MW572.13 g/mol
LogP7.33
Rot. Bonds8

About 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid

1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid (PubChem CID 175128551) has the molecular formula C13H4F20O2 and a molecular weight of 572.13 g/mol. Its IUPAC name is 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid.

Molecular Properties

Compound Name1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid
PubChem CID175128551
Molecular FormulaC13H4F20O2
Molecular Weight572.13 g/mol
Exact Mass571.99
IUPAC Name1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid
SMILESC=CC(=O)O.FC(F)=C(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/C10F20.C3H4O2/c11-1(2(12)13)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)30;1-2-3(4)5/h;2H,1H2,(H,4,5)
InChIKeySQTXKUWEZCYFBA-UHFFFAOYSA-N
XLogP7.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.13
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 160651878
1,1,1,2,2,3,3,4,4,5,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tetracosafluorododec-5-ene
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1,1,2,3,3,4,4,5,5,5-decafluoropent-1-ene;dihydrate
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(2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid
CID 163324832
3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-docosafluoro-2-(trifluoromethyl)tridec-2-enoic acid
CID 172777166
(2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptacosafluorohexadeca-2,4-dienoic acid
CID 163324826
3,4,4,5,5,6,6,7,7,7-decafluorohept-2-enoic acid
CID 91118314
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluoro(1,2-13C2)hexadecanoic acid
CID 165363579
3,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodec-3-en-2-one
CID 71329203
hexakis(carbonofluoridic acid);prop-2-enoic acid
CID 175140796
CID 87771874
CID 87771874
chromium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoic acid
CID 87460602

Frequently Asked Questions

What is the IUPAC name of 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid?
The IUPAC name of 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid (CID 175128551) is 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid.
What is the SMILES notation for 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid?
The canonical SMILES for 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid is C=CC(=O)O.FC(F)=C(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 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid?
The InChIKey is SQTXKUWEZCYFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10F20.C3H4O2/c11-1(2(12)13)3(14,15)4(16,17)5(18,19)6(20,21)7(22,23)8(24,25)9(26,27)10(28,29)30;1-2-3(4)5/h;2H,1H2,(H,4,5).
What are the key properties of 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid?
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid has a molecular weight of 572.13 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluorodec-1-ene;prop-2-enoic acid is sourced from PubChem (CID 175128551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).