(1-ethylcyclohexyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

C24H40O3 — CID 20771724

IUPAC(1-ethylcyclohexyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCCC1OC(CC)C2C3CC(CC3C(C)C(=O)OC3(CC)CCCCC3)C12
InChIInChI=1S/C24H40O3/c1-5-19-21-16-13-17(18(14-16)22(21)20(6-2)26-19)15(4)23(25)27-24(7-3)11-9-8-10-12-24/h15-22H,5-14H2,1-4H3
InChIKeyJRIWZZIQXIFLQS-UHFFFAOYSA-N
MW376.58 g/mol
LogP5.75
Rot. Bonds6

About (1-ethylcyclohexyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate

(1-ethylcyclohexyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (PubChem CID 20771724) has the molecular formula C24H40O3 and a molecular weight of 376.58 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
PubChem CID20771724
Molecular FormulaC24H40O3
Molecular Weight376.58 g/mol
Exact Mass376.30
IUPAC Name(1-ethylcyclohexyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate
SMILESCCC1OC(CC)C2C3CC(CC3C(C)C(=O)OC3(CC)CCCCC3)C12
InChIInChI=1S/C24H40O3/c1-5-19-21-16-13-17(18(14-16)22(21)20(6-2)26-19)15(4)23(25)27-24(7-3)11-9-8-10-12-24/h15-22H,5-14H2,1-4H3
InChIKeyJRIWZZIQXIFLQS-UHFFFAOYSA-N
XLogP5.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1-ethylcyclohexyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate with MolForge

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Related Compounds

bis(1-ethylcyclopentyl) 3,5-diethyl-4,10-dioxatricyclo[5.2.1.02,6]decane-8,9-dicarboxylate
CID 21351568
(1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate
CID 70933073
(1-ethylcyclohexyl) 2-iodobutanoate
CID 130346146
(1-ethylcyclopentyl) 2-methylpentanoate
CID 70972017
(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172737418
(1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90329150
(1-ethylcyclohexyl) methyl carbonate
CID 59539840
(1-ethylcyclopentyl) methyl carbonate
CID 59539839
(1-ethylcyclohexyl) cyclopropanecarboxylate
CID 147138971
tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 91021133
(1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate
CID 163540697
bis(4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one);4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one;tris(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);bis((1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);(1-methylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 158569339

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The IUPAC name of (1-ethylcyclohexyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate (CID 20771724) is (1-ethylcyclohexyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate.
What is the SMILES notation for (1-ethylcyclohexyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The canonical SMILES for (1-ethylcyclohexyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is CCC1OC(CC)C2C3CC(CC3C(C)C(=O)OC3(CC)CCCCC3)C12.
What is the InChIKey of (1-ethylcyclohexyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
The InChIKey is JRIWZZIQXIFLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O3/c1-5-19-21-16-13-17(18(14-16)22(21)20(6-2)26-19)15(4)23(25)27-24(7-3)11-9-8-10-12-24/h15-22H,5-14H2,1-4H3.
What are the key properties of (1-ethylcyclohexyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate?
(1-ethylcyclohexyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate has a molecular weight of 376.58 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoate is sourced from PubChem (CID 20771724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).