3-methoxypropyl 4-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononylsulfanylcarbonyl)-2-methylhexanoate

C21H28F12O4S — CID 59524493

IUPAC3-methoxypropyl 4-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononylsulfanylcarbonyl)-2-methylhexanoate
SMILESCCC(CC(C)C(=O)OCCCOC)C(=O)SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C21H28F12O4S/c1-4-13(11-12(2)14(34)37-9-6-8-36-3)15(35)38-10-5-7-17(24,25)19(28,29)21(32,33)20(30,31)18(26,27)16(22)23/h12-13,16H,4-11H2,1-3H3
InChIKeyNDCLIWBOLKSIHH-UHFFFAOYSA-N
MW604.49 g/mol
LogP7.10
Rot. Bonds18

About 3-methoxypropyl 4-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononylsulfanylcarbonyl)-2-methylhexanoate

3-methoxypropyl 4-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononylsulfanylcarbonyl)-2-methylhexanoate (PubChem CID 59524493) has the molecular formula C21H28F12O4S and a molecular weight of 604.49 g/mol. Its IUPAC name is 3-methoxypropyl 4-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononylsulfanylcarbonyl)-2-methylhexanoate.

Molecular Properties

Compound Name3-methoxypropyl 4-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononylsulfanylcarbonyl)-2-methylhexanoate
PubChem CID59524493
Molecular FormulaC21H28F12O4S
Molecular Weight604.49 g/mol
Exact Mass604.15
IUPAC Name3-methoxypropyl 4-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononylsulfanylcarbonyl)-2-methylhexanoate
SMILESCCC(CC(C)C(=O)OCCCOC)C(=O)SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C21H28F12O4S/c1-4-13(11-12(2)14(34)37-9-6-8-36-3)15(35)38-10-5-7-17(24,25)19(28,29)21(32,33)20(30,31)18(26,27)16(22)23/h12-13,16H,4-11H2,1-3H3
InChIKeyNDCLIWBOLKSIHH-UHFFFAOYSA-N
XLogP7.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.49
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 4-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononylsulfanylcarbonyl)-2-methylhexanoate?
The IUPAC name of 3-methoxypropyl 4-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononylsulfanylcarbonyl)-2-methylhexanoate (CID 59524493) is 3-methoxypropyl 4-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononylsulfanylcarbonyl)-2-methylhexanoate.
What is the SMILES notation for 3-methoxypropyl 4-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononylsulfanylcarbonyl)-2-methylhexanoate?
The canonical SMILES for 3-methoxypropyl 4-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononylsulfanylcarbonyl)-2-methylhexanoate is CCC(CC(C)C(=O)OCCCOC)C(=O)SCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 3-methoxypropyl 4-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononylsulfanylcarbonyl)-2-methylhexanoate?
The InChIKey is NDCLIWBOLKSIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F12O4S/c1-4-13(11-12(2)14(34)37-9-6-8-36-3)15(35)38-10-5-7-17(24,25)19(28,29)21(32,33)20(30,31)18(26,27)16(22)23/h12-13,16H,4-11H2,1-3H3.
What are the key properties of 3-methoxypropyl 4-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononylsulfanylcarbonyl)-2-methylhexanoate?
3-methoxypropyl 4-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononylsulfanylcarbonyl)-2-methylhexanoate has a molecular weight of 604.49 g/mol, XLogP of 7.10, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 4-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononylsulfanylcarbonyl)-2-methylhexanoate is sourced from PubChem (CID 59524493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).