(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate

C26H42O4 — CID 18336221

IUPAC(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate
SMILESCCC1(OC(=O)CC(OC2CCCCO2)C2CC3CC2C(C)C3C)CC2CCC1C2
InChIInChI=1S/C26H42O4/c1-4-26(15-18-8-9-20(26)11-18)30-24(27)14-23(29-25-7-5-6-10-28-25)22-13-19-12-21(22)17(3)16(19)2/h16-23,25H,4-15H2,1-3H3
InChIKeyLJIPPVOVQKEKRT-UHFFFAOYSA-N
MW418.62 g/mol
LogP5.73
Rot. Bonds7

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate (PubChem CID 18336221) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate.

Molecular Properties

Compound Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate
PubChem CID18336221
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate
SMILESCCC1(OC(=O)CC(OC2CCCCO2)C2CC3CC2C(C)C3C)CC2CCC1C2
InChIInChI=1S/C26H42O4/c1-4-26(15-18-8-9-20(26)11-18)30-24(27)14-23(29-25-7-5-6-10-28-25)22-13-19-12-21(22)17(3)16(19)2/h16-23,25H,4-15H2,1-3H3
InChIKeyLJIPPVOVQKEKRT-UHFFFAOYSA-N
XLogP5.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate (CID 18336221) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate.
What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate is CCC1(OC(=O)CC(OC2CCCCO2)C2CC3CC2C(C)C3C)CC2CCC1C2.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate?
The InChIKey is LJIPPVOVQKEKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-4-26(15-18-8-9-20(26)11-18)30-24(27)14-23(29-25-7-5-6-10-28-25)22-13-19-12-21(22)17(3)16(19)2/h16-23,25H,4-15H2,1-3H3.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate has a molecular weight of 418.62 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(oxan-2-yloxy)propanoate is sourced from PubChem (CID 18336221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).