(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)acetate

C24H38O3 — CID 20771736

IUPAC(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)acetate
SMILESCCC1OC(CC)C2C3CC(CC3CC(=O)OC3(CC)CC4CCC3C4)C12
InChIInChI=1S/C24H38O3/c1-4-19-22-16-10-15(18(11-16)23(22)20(5-2)26-19)12-21(25)27-24(6-3)13-14-7-8-17(24)9-14/h14-20,22-23H,4-13H2,1-3H3
InChIKeyQAKWLPPVBTWWAC-UHFFFAOYSA-N
MW374.57 g/mol
LogP5.36
Rot. Bonds6

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)acetate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)acetate (PubChem CID 20771736) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)acetate.

Molecular Properties

Compound Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)acetate
PubChem CID20771736
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)acetate
SMILESCCC1OC(CC)C2C3CC(CC3CC(=O)OC3(CC)CC4CCC3C4)C12
InChIInChI=1S/C24H38O3/c1-4-19-22-16-10-15(18(11-16)23(22)20(5-2)26-19)12-21(25)27-24(6-3)13-14-7-8-17(24)9-14/h14-20,22-23H,4-13H2,1-3H3
InChIKeyQAKWLPPVBTWWAC-UHFFFAOYSA-N
XLogP5.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Borneol Bornylacetat
CID 129637952
2-Bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826550
(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57793498
2,2-Difluoropropyl 10-(2-methylbutanoyloxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 58252759
(3-Methyl-2-bicyclo[2.2.1]heptanyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoropropane
CID 90810214
2-Bicyclo[2.2.1]heptanyl bicyclo[2.2.1]heptane-2-carboxylate
CID 263748
Bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336219
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(methoxymethoxy)propanoate
CID 18336220
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(3,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
CID 18336223
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 4-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 18336224
(8-Ethyl-8-tricyclo[5.2.1.02,6]decanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336233

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)acetate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)acetate (CID 20771736) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)acetate.
What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)acetate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)acetate is CCC1OC(CC)C2C3CC(CC3CC(=O)OC3(CC)CC4CCC3C4)C12.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)acetate?
The InChIKey is QAKWLPPVBTWWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-4-19-22-16-10-15(18(11-16)23(22)20(5-2)26-19)12-21(25)27-24(6-3)13-14-7-8-17(24)9-14/h14-20,22-23H,4-13H2,1-3H3.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)acetate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)acetate has a molecular weight of 374.57 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-(3,5-diethyl-4-oxatricyclo[5.2.1.02,6]decan-8-yl)acetate is sourced from PubChem (CID 20771736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).