1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methyltricyclo[5.2.1.02,6]decane-8-carboxylate

C21H36O6 — CID 22895761

IUPAC1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methyltricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCOCCOCCOCCOC(C)OC(=O)C1CC2CC1C1CC(C)CC21
InChIInChI=1S/C21H36O6/c1-14-10-17-16-12-19(18(17)11-14)20(13-16)21(22)27-15(2)26-9-8-25-7-6-24-5-4-23-3/h14-20H,4-13H2,1-3H3
InChIKeyDSNUMRBAEAMOMT-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.89
Rot. Bonds12

About 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methyltricyclo[5.2.1.02,6]decane-8-carboxylate

1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methyltricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 22895761) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methyltricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Name1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methyltricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID22895761
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methyltricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCOCCOCCOCCOC(C)OC(=O)C1CC2CC1C1CC(C)CC21
InChIInChI=1S/C21H36O6/c1-14-10-17-16-12-19(18(17)11-14)20(13-16)21(22)27-15(2)26-9-8-25-7-6-24-5-4-23-3/h14-20H,4-13H2,1-3H3
InChIKeyDSNUMRBAEAMOMT-UHFFFAOYSA-N
XLogP2.89
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,7-Methano-1H-indene-5-carboxylic acid, octahydro-, ethyl ester
CID 109171
(Octahydro-4,7-methano-1H-inden-5-yl)methyl 2-ethylhexanoate
CID 44149086
(Octahydro-4,7-methano-1H-indenediyl)bis(methylene) dilaurate
CID 71301397
Octanoic acid,(octahydro-4,7-methano-1H-indenediyl)bis(methylene)ester
CID 118856698
Ethyl 3-(1,3-dioxolan-2-yl)bicyclo[2.2.1]heptane-2-carboxylate
CID 14254581
2-Ethoxyethoxymethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336285
7-[3-(Diethoxymethyl)-2-bicyclo[2.2.1]heptanyl]heptanoic acid
CID 20454766
Oxan-2-yl 3,8-dimethyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20621998
Oxan-2-yl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 20622003
Bis(oxan-2-yl) 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 20622004
1-Ethoxyethyl tricyclo[5.2.1.02,6]decane-4-carboxylate
CID 20650542
1-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethyl 8-methyltricyclo[5.2.1.02,6]decane-4-carboxylate
CID 20657362

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methyltricyclo[5.2.1.02,6]decane-8-carboxylate (CID 22895761) is 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methyltricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methyltricyclo[5.2.1.02,6]decane-8-carboxylate is COCCOCCOCCOC(C)OC(=O)C1CC2CC1C1CC(C)CC21.
What is the InChIKey of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is DSNUMRBAEAMOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c1-14-10-17-16-12-19(18(17)11-14)20(13-16)21(22)27-15(2)26-9-8-25-7-6-24-5-4-23-3/h14-20H,4-13H2,1-3H3.
What are the key properties of 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methyltricyclo[5.2.1.02,6]decane-8-carboxylate?
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methyltricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 384.51 g/mol, XLogP of 2.89, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-methyltricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 22895761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).