1-ethoxyethyl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate

C19H32O3 — CID 20661464

IUPAC1-ethoxyethyl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCCC1CC(C)C2C3CC(C(=O)OC(C)OCC)C(C3)C12
InChIInChI=1S/C19H32O3/c1-5-7-13-8-11(3)17-14-9-15(18(13)17)16(10-14)19(20)22-12(4)21-6-2/h11-18H,5-10H2,1-4H3
InChIKeyMRIGTYWUMKVSND-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.26
Rot. Bonds6

About 1-ethoxyethyl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate

1-ethoxyethyl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 20661464) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 1-ethoxyethyl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Name1-ethoxyethyl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID20661464
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name1-ethoxyethyl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCCCC1CC(C)C2C3CC(C(=O)OC(C)OCC)C(C3)C12
InChIInChI=1S/C19H32O3/c1-5-7-13-8-11(3)17-14-9-15(18(13)17)16(10-14)19(20)22-12(4)21-6-2/h11-18H,5-10H2,1-4H3
InChIKeyMRIGTYWUMKVSND-UHFFFAOYSA-N
XLogP4.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester
CID 14833045
Ethyl (1R,2R,6R,7S)-tricyclo[5.2.1.02,6]decane-2-carboxylate
CID 157342
4,7-Methano-3aH-indene-3a-carboxylic acid, octahydro-, ethyl ester, (3aalpha,4alpha,7alpha,7aalpha)-
CID 157343
4,7-Methano-1H-indene-2-carboxylic acid, octahydro-, ethyl ester
CID 109169
4,7-Methano-1H-indene-5-carboxylic acid, octahydro-, ethyl ester
CID 109171
ethyl (1R,6S,7R)-tricyclo[5.2.1.02,6]decane-4-carboxylate
CID 127024437
4,7-Methano-1H-indene-1-carboxylic acid, octahydro-, ethyl ester
CID 112136
4,7-Methano-1H-indenecarboxylic acid, octahydro-, methyl ester
CID 109136
1-Ethoxyethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 59203947
(Octahydro-4,7-methano-1H-inden-5-yl)methyl 2-ethylhexanoate
CID 44149086
Dimethyl octahydro-4,7-methano-1H-indene-5,-dicarboxylate
CID 44152216
(Octahydro-4,7-methano-1H-inden-5-yl)methyl butyrate
CID 44153438

Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of 1-ethoxyethyl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate (CID 20661464) is 1-ethoxyethyl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for 1-ethoxyethyl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for 1-ethoxyethyl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate is CCCC1CC(C)C2C3CC(C(=O)OC(C)OCC)C(C3)C12.
What is the InChIKey of 1-ethoxyethyl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is MRIGTYWUMKVSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-5-7-13-8-11(3)17-14-9-15(18(13)17)16(10-14)19(20)22-12(4)21-6-2/h11-18H,5-10H2,1-4H3.
What are the key properties of 1-ethoxyethyl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate?
1-ethoxyethyl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 308.46 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 3-methyl-5-propyltricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 20661464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).