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

C17H28F3O3P — CID 23534661

IUPACmethyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCOC(=O)C(C)CC1C(C)C2CC(CC(C)(OP)C(F)(F)F)C1C2
InChIInChI=1S/C17H28F3O3P/c1-9(15(21)22-4)5-13-10(2)11-6-12(14(13)7-11)8-16(3,23-24)17(18,19)20/h9-14H,5-8,24H2,1-4H3
InChIKeyHGGDWDRMJHMEEM-UHFFFAOYSA-N
MW368.38 g/mol
LogP4.61
Rot. Bonds6

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

methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]propanoate (PubChem CID 23534661) has the molecular formula C17H28F3O3P and a molecular weight of 368.38 g/mol. Its IUPAC name is methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]propanoate
PubChem CID23534661
Molecular FormulaC17H28F3O3P
Molecular Weight368.38 g/mol
Exact Mass368.17
IUPAC Namemethyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]propanoate
SMILESCOC(=O)C(C)CC1C(C)C2CC(CC(C)(OP)C(F)(F)F)C1C2
InChIInChI=1S/C17H28F3O3P/c1-9(15(21)22-4)5-13-10(2)11-6-12(14(13)7-11)8-16(3,23-24)17(18,19)20/h9-14H,5-8,24H2,1-4H3
InChIKeyHGGDWDRMJHMEEM-UHFFFAOYSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 54.61
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-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]propanoate?
The IUPAC name of methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]propanoate (CID 23534661) is methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]propanoate.
What is the SMILES notation for methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]propanoate?
The canonical SMILES for methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]propanoate is COC(=O)C(C)CC1C(C)C2CC(CC(C)(OP)C(F)(F)F)C1C2.
What is the InChIKey of methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]propanoate?
The InChIKey is HGGDWDRMJHMEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28F3O3P/c1-9(15(21)22-4)5-13-10(2)11-6-12(14(13)7-11)8-16(3,23-24)17(18,19)20/h9-14H,5-8,24H2,1-4H3.
What are the key properties of methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]propanoate?
methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]propanoate has a molecular weight of 368.38 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[3-methyl-6-(3,3,3-trifluoro-2-methyl-2-phosphanyloxypropyl)-2-bicyclo[2.2.1]heptanyl]propanoate is sourced from PubChem (CID 23534661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).