(1-methylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

C22H36O3 — CID 20771735

IUPAC(1-methylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCCC1OC(CC)C2C3CC(CC3CCC(=O)OC3(C)CCCC3)C12
InChIInChI=1S/C22H36O3/c1-4-17-20-15-12-14(16(13-15)21(20)18(5-2)24-17)8-9-19(23)25-22(3)10-6-7-11-22/h14-18,20-21H,4-13H2,1-3H3
InChIKeyUHRZAMWVXVVMCW-UHFFFAOYSA-N
MW348.53 g/mol
LogP5.12
Rot. Bonds6

About (1-methylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

(1-methylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (PubChem CID 20771735) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (1-methylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
PubChem CID20771735
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(1-methylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCCC1OC(CC)C2C3CC(CC3CCC(=O)OC3(C)CCCC3)C12
InChIInChI=1S/C22H36O3/c1-4-17-20-15-12-14(16(13-15)21(20)18(5-2)24-17)8-9-19(23)25-22(3)10-6-7-11-22/h14-18,20-21H,4-13H2,1-3H3
InChIKeyUHRZAMWVXVVMCW-UHFFFAOYSA-N
XLogP5.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.53
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1-methylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate with MolForge

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Related Compounds

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
(1S,2S,5S,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 101370439
(1S,2S,5R,6R,7R)-5-ethyl-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 101370440
(Octahydro-4,7-methano-1H-inden-5-yl)methyl 2-ethylhexanoate
CID 44149086
Octanoic acid,(octahydro-4,7-methano-1H-indenediyl)bis(methylene)ester
CID 118856698
ethyl (1S,2S,7R)-tricyclo[5.2.1.02,6]decane-4-carboxylate
CID 172028657
(1S,2R,5S,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-7-oxapentacyclo[9.7.0.02,9.05,9.012,16]octadecan-6-one
CID 10501187
Spiro[4-oxatricyclo[5.2.1.02,6]decane-5,1'-cyclopentane]-3-one
CID 12786890
(1-Ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336206

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The IUPAC name of (1-methylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (CID 20771735) is (1-methylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.
What is the SMILES notation for (1-methylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The canonical SMILES for (1-methylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is CCC1OC(CC)C2C3CC(CC3CCC(=O)OC3(C)CCCC3)C12.
What is the InChIKey of (1-methylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The InChIKey is UHRZAMWVXVVMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-4-17-20-15-12-14(16(13-15)21(20)18(5-2)24-17)8-9-19(23)25-22(3)10-6-7-11-22/h14-18,20-21H,4-13H2,1-3H3.
What are the key properties of (1-methylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
(1-methylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate has a molecular weight of 348.53 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 3-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is sourced from PubChem (CID 20771735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).