4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde

C22H20F6O3S2 — CID 10553732

IUPAC4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
SMILESCc1sc(C=O)cc1C1=C(c2cc(C3OCC(C)(C)CO3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C22H20F6O3S2/c1-10-13(5-12(7-29)32-10)16-17(21(25,26)22(27,28)20(16,23)24)14-6-15(33-11(14)2)18-30-8-19(3,4)9-31-18/h5-7,18H,8-9H2,1-4H3
InChIKeyLPUCIPVDKHLYLG-UHFFFAOYSA-N
MW510.52 g/mol
LogP7.14
Rot. Bonds4

About 4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde

4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde (PubChem CID 10553732) has the molecular formula C22H20F6O3S2 and a molecular weight of 510.52 g/mol. Its IUPAC name is 4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
PubChem CID10553732
Molecular FormulaC22H20F6O3S2
Molecular Weight510.52 g/mol
Exact Mass510.08
IUPAC Name4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
SMILESCc1sc(C=O)cc1C1=C(c2cc(C3OCC(C)(C)CO3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C22H20F6O3S2/c1-10-13(5-12(7-29)32-10)16-17(21(25,26)22(27,28)20(16,23)24)14-6-15(33-11(14)2)18-30-8-19(3,4)9-31-18/h5-7,18H,8-9H2,1-4H3
InChIKeyLPUCIPVDKHLYLG-UHFFFAOYSA-N
XLogP7.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.52
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
The IUPAC name of 4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde (CID 10553732) is 4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde.
What is the SMILES notation for 4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
The canonical SMILES for 4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde is Cc1sc(C=O)cc1C1=C(c2cc(C3OCC(C)(C)CO3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
The InChIKey is LPUCIPVDKHLYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F6O3S2/c1-10-13(5-12(7-29)32-10)16-17(21(25,26)22(27,28)20(16,23)24)14-6-15(33-11(14)2)18-30-8-19(3,4)9-31-18/h5-7,18H,8-9H2,1-4H3.
What are the key properties of 4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde has a molecular weight of 510.52 g/mol, XLogP of 7.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(5,5-dimethyl-1,3-dioxan-2-yl)-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde is sourced from PubChem (CID 10553732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).