3-[6-[2-(ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione

C19H29FO5 — CID 21362173

IUPAC3-[6-[2-(ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
SMILESCCOCOC(C)(F)CC1CC2CC1C(C1C(=O)OC(=O)C1C)C2C
InChIInChI=1S/C19H29FO5/c1-5-23-9-24-19(4,20)8-13-6-12-7-14(13)15(10(12)2)16-11(3)17(21)25-18(16)22/h10-16H,5-9H2,1-4H3
InChIKeyXNHJNJOIXFRTHH-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.32
Rot. Bonds7

About 3-[6-[2-(ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione

3-[6-[2-(ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione (PubChem CID 21362173) has the molecular formula C19H29FO5 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-[6-[2-(ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione.

Molecular Properties

Compound Name3-[6-[2-(ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
PubChem CID21362173
Molecular FormulaC19H29FO5
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name3-[6-[2-(ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
SMILESCCOCOC(C)(F)CC1CC2CC1C(C1C(=O)OC(=O)C1C)C2C
InChIInChI=1S/C19H29FO5/c1-5-23-9-24-19(4,20)8-13-6-12-7-14(13)15(10(12)2)16-11(3)17(21)25-18(16)22/h10-16H,5-9H2,1-4H3
InChIKeyXNHJNJOIXFRTHH-UHFFFAOYSA-N
XLogP3.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[5-[2-(Ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 23405453
3-[5-[2-(Ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 23405454
[8,8,8-Trifluoro-7-(2-methoxypropan-2-yloxy)-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 58640835
[7-(1-Ethoxyethoxy)-8,8,8-trifluoro-7-(trifluoromethyl)octyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 58640837
[5,5,5-Trifluoro-4-(2-methoxypropan-2-yloxy)-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 58640846
[4-(1-Ethoxyethoxy)-5,5,5-trifluoro-4-(trifluoromethyl)pentyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 58640853
2,2,2-Trifluoroethyl 6-methyl-5-(4-methyl-2,5-dioxooxolan-3-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 59776137
Tert-butyl 3-[5-methyl-6-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 89667508
3-[6-[2-(Ethoxymethoxy)-2,3,3,3-tetrafluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 140446365
3-[5-[2-(Ethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione
CID 145856353
Ethyl 3-(diethoxymethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 12800684
Ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 14254581

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
The IUPAC name of 3-[6-[2-(ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione (CID 21362173) is 3-[6-[2-(ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione.
What is the SMILES notation for 3-[6-[2-(ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
The canonical SMILES for 3-[6-[2-(ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione is CCOCOC(C)(F)CC1CC2CC1C(C1C(=O)OC(=O)C1C)C2C.
What is the InChIKey of 3-[6-[2-(ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
The InChIKey is XNHJNJOIXFRTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FO5/c1-5-23-9-24-19(4,20)8-13-6-12-7-14(13)15(10(12)2)16-11(3)17(21)25-18(16)22/h10-16H,5-9H2,1-4H3.
What are the key properties of 3-[6-[2-(ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione?
3-[6-[2-(ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione has a molecular weight of 356.43 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(ethoxymethoxy)-2-fluoropropyl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-methyloxolane-2,5-dione is sourced from PubChem (CID 21362173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).