1-O-methyl 5-O-(2,2,3,3-tetrafluoropropyl) 2-(dodecylsulfanylmethyl)-4-methylpentanedioate

C23H40F4O4S — CID 18335208

IUPAC1-O-methyl 5-O-(2,2,3,3-tetrafluoropropyl) 2-(dodecylsulfanylmethyl)-4-methylpentanedioate
SMILESCCCCCCCCCCCCSCC(CC(C)C(=O)OCC(F)(F)C(F)F)C(=O)OC
InChIInChI=1S/C23H40F4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-32-16-19(21(29)30-3)15-18(2)20(28)31-17-23(26,27)22(24)25/h18-19,22H,4-17H2,1-3H3
InChIKeyOHKUGIUYWQHDNP-UHFFFAOYSA-N
MW488.63 g/mol
LogP6.90
Rot. Bonds20

About 1-O-methyl 5-O-(2,2,3,3-tetrafluoropropyl) 2-(dodecylsulfanylmethyl)-4-methylpentanedioate

1-O-methyl 5-O-(2,2,3,3-tetrafluoropropyl) 2-(dodecylsulfanylmethyl)-4-methylpentanedioate (PubChem CID 18335208) has the molecular formula C23H40F4O4S and a molecular weight of 488.63 g/mol. Its IUPAC name is 1-O-methyl 5-O-(2,2,3,3-tetrafluoropropyl) 2-(dodecylsulfanylmethyl)-4-methylpentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-(2,2,3,3-tetrafluoropropyl) 2-(dodecylsulfanylmethyl)-4-methylpentanedioate
PubChem CID18335208
Molecular FormulaC23H40F4O4S
Molecular Weight488.63 g/mol
Exact Mass488.26
IUPAC Name1-O-methyl 5-O-(2,2,3,3-tetrafluoropropyl) 2-(dodecylsulfanylmethyl)-4-methylpentanedioate
SMILESCCCCCCCCCCCCSCC(CC(C)C(=O)OCC(F)(F)C(F)F)C(=O)OC
InChIInChI=1S/C23H40F4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-32-16-19(21(29)30-3)15-18(2)20(28)31-17-23(26,27)22(24)25/h18-19,22H,4-17H2,1-3H3
InChIKeyOHKUGIUYWQHDNP-UHFFFAOYSA-N
XLogP6.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.90
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'}

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Related Compounds

3-[2-Methoxycarbonyl-4-methyl-5-oxo-5-(2,2,3,3-tetrafluoropropoxy)pentyl]sulfanylpropanoic acid
CID 18335195
3-Methoxypropyl 4-(4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononylsulfanylcarbonyl)-2-methylhexanoate
CID 59524493
2-Methylpropyl 4-methyl-2-(5,5,6,6,6-pentafluorohexylsulfanyl)pentanoate
CID 87339840
2-Methylpropyl 4-methyl-2-(4,4,5,6,6-pentafluorohexylsulfanyl)pentanoate
CID 87339996
Ethyl 4-methyl-2-(6,6,7,7,7-pentafluoroheptylsulfanyl)pentanoate
CID 87340075
Propyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340124
Butyl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate
CID 87340157
Propan-2-yl 4-methyl-2-(4,4,5,5,6,6,7,7,7-nonafluoroheptylsulfanyl)pentanoate
CID 87340388
Butyl 4-methyl-2-(7,7,7-trifluoroheptylsulfanyl)pentanoate
CID 87340400
Propan-2-yl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate
CID 87340429
Propyl 2-(4,4-difluoroheptylsulfanyl)-4-methylpentanoate
CID 87340441
Butyl 2-(5,5,6,6,7,7,7-heptafluoroheptylsulfanyl)-4-methylpentanoate
CID 87340452

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-(2,2,3,3-tetrafluoropropyl) 2-(dodecylsulfanylmethyl)-4-methylpentanedioate?
The IUPAC name of 1-O-methyl 5-O-(2,2,3,3-tetrafluoropropyl) 2-(dodecylsulfanylmethyl)-4-methylpentanedioate (CID 18335208) is 1-O-methyl 5-O-(2,2,3,3-tetrafluoropropyl) 2-(dodecylsulfanylmethyl)-4-methylpentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-(2,2,3,3-tetrafluoropropyl) 2-(dodecylsulfanylmethyl)-4-methylpentanedioate?
The canonical SMILES for 1-O-methyl 5-O-(2,2,3,3-tetrafluoropropyl) 2-(dodecylsulfanylmethyl)-4-methylpentanedioate is CCCCCCCCCCCCSCC(CC(C)C(=O)OCC(F)(F)C(F)F)C(=O)OC.
What is the InChIKey of 1-O-methyl 5-O-(2,2,3,3-tetrafluoropropyl) 2-(dodecylsulfanylmethyl)-4-methylpentanedioate?
The InChIKey is OHKUGIUYWQHDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40F4O4S/c1-4-5-6-7-8-9-10-11-12-13-14-32-16-19(21(29)30-3)15-18(2)20(28)31-17-23(26,27)22(24)25/h18-19,22H,4-17H2,1-3H3.
What are the key properties of 1-O-methyl 5-O-(2,2,3,3-tetrafluoropropyl) 2-(dodecylsulfanylmethyl)-4-methylpentanedioate?
1-O-methyl 5-O-(2,2,3,3-tetrafluoropropyl) 2-(dodecylsulfanylmethyl)-4-methylpentanedioate has a molecular weight of 488.63 g/mol, XLogP of 6.90, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-(2,2,3,3-tetrafluoropropyl) 2-(dodecylsulfanylmethyl)-4-methylpentanedioate is sourced from PubChem (CID 18335208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).