methyl 2-[[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]methyl]butanoate

C18H30F3O3P — CID 59088354

IUPACmethyl 2-[[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]methyl]butanoate
SMILESCCC(CC1C(C)C2CC(CC(C)(OP)C(F)(F)F)C1C2)C(=O)OC
InChIInChI=1S/C18H30F3O3P/c1-5-11(16(22)23-4)7-14-10(2)12-6-13(15(14)8-12)9-17(3,24-25)18(19,20)21/h10-15H,5-9,25H2,1-4H3
InChIKeyFQTYDRRQQMVASU-UHFFFAOYSA-N
MW382.40 g/mol
LogP5.00
Rot. Bonds7

About methyl 2-[[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]methyl]butanoate

methyl 2-[[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]methyl]butanoate (PubChem CID 59088354) has the molecular formula C18H30F3O3P and a molecular weight of 382.40 g/mol. Its IUPAC name is methyl 2-[[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]methyl]butanoate
PubChem CID59088354
Molecular FormulaC18H30F3O3P
Molecular Weight382.40 g/mol
Exact Mass382.19
IUPAC Namemethyl 2-[[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]methyl]butanoate
SMILESCCC(CC1C(C)C2CC(CC(C)(OP)C(F)(F)F)C1C2)C(=O)OC
InChIInChI=1S/C18H30F3O3P/c1-5-11(16(22)23-4)7-14-10(2)12-6-13(15(14)8-12)9-17(3,24-25)18(19,20)21/h10-15H,5-9,25H2,1-4H3
InChIKeyFQTYDRRQQMVASU-UHFFFAOYSA-N
XLogP5.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.40
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]methyl]butanoate?
The IUPAC name of methyl 2-[[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]methyl]butanoate (CID 59088354) is methyl 2-[[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]methyl]butanoate.
What is the SMILES notation for methyl 2-[[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]methyl]butanoate?
The canonical SMILES for methyl 2-[[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]methyl]butanoate is CCC(CC1C(C)C2CC(CC(C)(OP)C(F)(F)F)C1C2)C(=O)OC.
What is the InChIKey of methyl 2-[[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]methyl]butanoate?
The InChIKey is FQTYDRRQQMVASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F3O3P/c1-5-11(16(22)23-4)7-14-10(2)12-6-13(15(14)8-12)9-17(3,24-25)18(19,20)21/h10-15H,5-9,25H2,1-4H3.
What are the key properties of methyl 2-[[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]methyl]butanoate?
methyl 2-[[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]methyl]butanoate has a molecular weight of 382.40 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]methyl]butanoate is sourced from PubChem (CID 59088354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).