2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-propyldec-2-enoic acid

C13H8ClF15O2 — CID 150733821

IUPAC2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-propyldec-2-enoic acid
SMILESCCCC(=C(Cl)C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8ClF15O2/c1-2-3-4(5(14)6(30)31)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)29/h2-3H2,1H3,(H,30,31)
InChIKeyJSKCZQMXOWGJGH-UHFFFAOYSA-N
MW516.63 g/mol
LogP6.74
Rot. Bonds9

About 2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-propyldec-2-enoic acid

2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-propyldec-2-enoic acid (PubChem CID 150733821) has the molecular formula C13H8ClF15O2 and a molecular weight of 516.63 g/mol. Its IUPAC name is 2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-propyldec-2-enoic acid.

Molecular Properties

Compound Name2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-propyldec-2-enoic acid
PubChem CID150733821
Molecular FormulaC13H8ClF15O2
Molecular Weight516.63 g/mol
Exact Mass516.00
IUPAC Name2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-propyldec-2-enoic acid
SMILESCCCC(=C(Cl)C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H8ClF15O2/c1-2-3-4(5(14)6(30)31)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)29/h2-3H2,1H3,(H,30,31)
InChIKeyJSKCZQMXOWGJGH-UHFFFAOYSA-N
XLogP6.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 56.74
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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2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoic acid;undecanoic acid
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butyl 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-nonacosafluoro-2-methylidenehexadecanoate
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1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-nonadecafluoro-10-methylidenedodecane
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CID 87771874
CID 87771874
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-propyldec-2-enoic acid?
The IUPAC name of 2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-propyldec-2-enoic acid (CID 150733821) is 2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-propyldec-2-enoic acid.
What is the SMILES notation for 2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-propyldec-2-enoic acid?
The canonical SMILES for 2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-propyldec-2-enoic acid is CCCC(=C(Cl)C(=O)O)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 2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-propyldec-2-enoic acid?
The InChIKey is JSKCZQMXOWGJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF15O2/c1-2-3-4(5(14)6(30)31)7(15,16)8(17,18)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)29/h2-3H2,1H3,(H,30,31).
What are the key properties of 2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-propyldec-2-enoic acid?
2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-propyldec-2-enoic acid has a molecular weight of 516.63 g/mol, XLogP of 6.74, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-3-propyldec-2-enoic acid is sourced from PubChem (CID 150733821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).