5-O-(2-ethoxyethyl) 4-O-methyl 3-methyl-9-(2-methylbutan-2-yl)-10-propan-2-yltricyclo[6.2.1.02,7]undecane-4,5-dicarboxylate

C27H46O5 — CID 66827214

IUPAC5-O-(2-ethoxyethyl) 4-O-methyl 3-methyl-9-(2-methylbutan-2-yl)-10-propan-2-yltricyclo[6.2.1.02,7]undecane-4,5-dicarboxylate
SMILESCCOCCOC(=O)C1CC2C3CC(C2C(C)C1C(=O)OC)C(C(C)C)C3C(C)(C)CC
InChIInChI=1S/C27H46O5/c1-9-27(6,7)24-18-14-19(21(24)15(3)4)22-16(5)23(26(29)30-8)20(13-17(18)22)25(28)32-12-11-31-10-2/h15-24H,9-14H2,1-8H3
InChIKeyBYDDYKKWAZPTIB-UHFFFAOYSA-N
MW450.66 g/mol
LogP5.22
Rot. Bonds9

About 5-O-(2-ethoxyethyl) 4-O-methyl 3-methyl-9-(2-methylbutan-2-yl)-10-propan-2-yltricyclo[6.2.1.02,7]undecane-4,5-dicarboxylate

5-O-(2-ethoxyethyl) 4-O-methyl 3-methyl-9-(2-methylbutan-2-yl)-10-propan-2-yltricyclo[6.2.1.02,7]undecane-4,5-dicarboxylate (PubChem CID 66827214) has the molecular formula C27H46O5 and a molecular weight of 450.66 g/mol. Its IUPAC name is 5-O-(2-ethoxyethyl) 4-O-methyl 3-methyl-9-(2-methylbutan-2-yl)-10-propan-2-yltricyclo[6.2.1.02,7]undecane-4,5-dicarboxylate.

Molecular Properties

Compound Name5-O-(2-ethoxyethyl) 4-O-methyl 3-methyl-9-(2-methylbutan-2-yl)-10-propan-2-yltricyclo[6.2.1.02,7]undecane-4,5-dicarboxylate
PubChem CID66827214
Molecular FormulaC27H46O5
Molecular Weight450.66 g/mol
Exact Mass450.33
IUPAC Name5-O-(2-ethoxyethyl) 4-O-methyl 3-methyl-9-(2-methylbutan-2-yl)-10-propan-2-yltricyclo[6.2.1.02,7]undecane-4,5-dicarboxylate
SMILESCCOCCOC(=O)C1CC2C3CC(C2C(C)C1C(=O)OC)C(C(C)C)C3C(C)(C)CC
InChIInChI=1S/C27H46O5/c1-9-27(6,7)24-18-14-19(21(24)15(3)4)22-16(5)23(26(29)30-8)20(13-17(18)22)25(28)32-12-11-31-10-2/h15-24H,9-14H2,1-8H3
InChIKeyBYDDYKKWAZPTIB-UHFFFAOYSA-N
XLogP5.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-O-(2-ethoxyethyl) 4-O-methyl 3-methyl-9-(2-methylbutan-2-yl)-10-propan-2-yltricyclo[6.2.1.02,7]undecane-4,5-dicarboxylate with MolForge

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Related Compounds

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4-O-ethyl 5-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
CID 54125944
2-(2-methoxyethoxy)ethyl 9-propan-2-yltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 118360314
5-O-tert-butyl 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-tert-butyl 4-O-[2-(methylideneamino)ethyl] 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroperoxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-(2-hydroxyethyl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate;5-O-(ethoxymethyl) 4-O-methyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4,5-dicarboxylate
CID 91079630
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CID 23550659
1-O-(3-hydroxy-2,2-dimethylpropyl) 3-O-methyl (2R,3S,4S)-4-tert-butyl-2-methylcyclopentane-1,3-dicarboxylate
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ethyl 3,5-dimethyl-2-propan-2-ylcyclopentane-1-carboxylate
CID 146186907
2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl methyl carbonate
CID 87247613
bis(3,5,5-trimethylhexyl) 2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylate
CID 139816928
2-ethoxyethyl 2,3,3-trimethylbutanoate
CID 87160003
ethyl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91325864

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-ethoxyethyl) 4-O-methyl 3-methyl-9-(2-methylbutan-2-yl)-10-propan-2-yltricyclo[6.2.1.02,7]undecane-4,5-dicarboxylate?
The IUPAC name of 5-O-(2-ethoxyethyl) 4-O-methyl 3-methyl-9-(2-methylbutan-2-yl)-10-propan-2-yltricyclo[6.2.1.02,7]undecane-4,5-dicarboxylate (CID 66827214) is 5-O-(2-ethoxyethyl) 4-O-methyl 3-methyl-9-(2-methylbutan-2-yl)-10-propan-2-yltricyclo[6.2.1.02,7]undecane-4,5-dicarboxylate.
What is the SMILES notation for 5-O-(2-ethoxyethyl) 4-O-methyl 3-methyl-9-(2-methylbutan-2-yl)-10-propan-2-yltricyclo[6.2.1.02,7]undecane-4,5-dicarboxylate?
The canonical SMILES for 5-O-(2-ethoxyethyl) 4-O-methyl 3-methyl-9-(2-methylbutan-2-yl)-10-propan-2-yltricyclo[6.2.1.02,7]undecane-4,5-dicarboxylate is CCOCCOC(=O)C1CC2C3CC(C2C(C)C1C(=O)OC)C(C(C)C)C3C(C)(C)CC.
What is the InChIKey of 5-O-(2-ethoxyethyl) 4-O-methyl 3-methyl-9-(2-methylbutan-2-yl)-10-propan-2-yltricyclo[6.2.1.02,7]undecane-4,5-dicarboxylate?
The InChIKey is BYDDYKKWAZPTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O5/c1-9-27(6,7)24-18-14-19(21(24)15(3)4)22-16(5)23(26(29)30-8)20(13-17(18)22)25(28)32-12-11-31-10-2/h15-24H,9-14H2,1-8H3.
What are the key properties of 5-O-(2-ethoxyethyl) 4-O-methyl 3-methyl-9-(2-methylbutan-2-yl)-10-propan-2-yltricyclo[6.2.1.02,7]undecane-4,5-dicarboxylate?
5-O-(2-ethoxyethyl) 4-O-methyl 3-methyl-9-(2-methylbutan-2-yl)-10-propan-2-yltricyclo[6.2.1.02,7]undecane-4,5-dicarboxylate has a molecular weight of 450.66 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-ethoxyethyl) 4-O-methyl 3-methyl-9-(2-methylbutan-2-yl)-10-propan-2-yltricyclo[6.2.1.02,7]undecane-4,5-dicarboxylate is sourced from PubChem (CID 66827214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).