(2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-2,3-dihydropyran-4-one

C15H13F13O2 — CID 101060063

IUPAC(2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-2,3-dihydropyran-4-one
SMILESO=C1C=CO[C@@H](CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C15H13F13O2/c16-10(17,5-2-1-3-9-7-8(29)4-6-30-9)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h4,6,9H,1-3,5,7H2/t9-/m0/s1
InChIKeyXUNHBSWPMMTLFY-VIFPVBQESA-N
MW472.24 g/mol
LogP6.16
Rot. Bonds9

About (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-2,3-dihydropyran-4-one

(2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-2,3-dihydropyran-4-one (PubChem CID 101060063) has the molecular formula C15H13F13O2 and a molecular weight of 472.24 g/mol. Its IUPAC name is (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-2,3-dihydropyran-4-one
PubChem CID101060063
Molecular FormulaC15H13F13O2
Molecular Weight472.24 g/mol
Exact Mass472.07
IUPAC Name(2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-2,3-dihydropyran-4-one
SMILESO=C1C=CO[C@@H](CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C15H13F13O2/c16-10(17,5-2-1-3-9-7-8(29)4-6-30-9)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h4,6,9H,1-3,5,7H2/t9-/m0/s1
InChIKeyXUNHBSWPMMTLFY-VIFPVBQESA-N
XLogP6.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.24
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-pentyl-2,3-dihydropyran-4-one
CID 12016843
(2S)-2-pentyl-2,3-dihydropyran-4-one
CID 10197880
4H-Pyran-4-one, 2-butyl-2,3-dihydro-
CID 10920723
(2S)-2-butyl-2,3-dihydropyran-4-one
CID 134896190
2-(5,5,6,6,7,7,8,8,9,9,10,10,10-Tridecafluorodecyl)-2,3-dihydropyran-4-one
CID 10950806
2-(1,1,2,2,3,3,4,4-Octafluorobutyl)-2,3-dihydropyran-4-one
CID 15321294
2-(5,5,6,6,7,7,8,8,8-Nonafluorooctyl)-2,3-dihydropyran-4-one
CID 85746790
(2S)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2,3-dihydropyran-4-one
CID 101060060
(2R)-2-(1,1,2,2,3,3,3-heptafluoropropyl)-2,3-dihydropyran-4-one
CID 101060061
(2S)-2-(4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononyl)-2,3-dihydropyran-4-one
CID 101060062
(2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)-2,3-dihydropyran-4-one
CID 101060064
2-(1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluorohexyl)-2,3-dihydropyran-4-one
CID 102095378

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-2,3-dihydropyran-4-one?
The IUPAC name of (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-2,3-dihydropyran-4-one (CID 101060063) is (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-2,3-dihydropyran-4-one?
The canonical SMILES for (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-2,3-dihydropyran-4-one is O=C1C=CO[C@@H](CCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-2,3-dihydropyran-4-one?
The InChIKey is XUNHBSWPMMTLFY-VIFPVBQESA-N. The full InChI is InChI=1S/C15H13F13O2/c16-10(17,5-2-1-3-9-7-8(29)4-6-30-9)11(18,19)12(20,21)13(22,23)14(24,25)15(26,27)28/h4,6,9H,1-3,5,7H2/t9-/m0/s1.
What are the key properties of (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-2,3-dihydropyran-4-one?
(2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-2,3-dihydropyran-4-one has a molecular weight of 472.24 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluorodecyl)-2,3-dihydropyran-4-one is sourced from PubChem (CID 101060063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).