(2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate

C25H40O3 — CID 18336214

IUPAC(2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
SMILESCCC1(OC(=O)CC(C)(O)C2CC3CC2C(C)C3C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H40O3/c1-5-25(19-7-16-6-17(9-19)10-20(25)8-16)28-23(26)13-24(4,27)22-12-18-11-21(22)15(3)14(18)2/h14-22,27H,5-13H2,1-4H3
InChIKeyODTVDKQLSRHQGR-UHFFFAOYSA-N
MW388.59 g/mol
LogP5.20
Rot. Bonds5

About (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate

(2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate (PubChem CID 18336214) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
PubChem CID18336214
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name(2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
SMILESCCC1(OC(=O)CC(C)(O)C2CC3CC2C(C)C3C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H40O3/c1-5-25(19-7-16-6-17(9-19)10-20(25)8-16)28-23(26)13-24(4,27)22-12-18-11-21(22)15(3)14(18)2/h14-22,27H,5-13H2,1-4H3
InChIKeyODTVDKQLSRHQGR-UHFFFAOYSA-N
XLogP5.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The IUPAC name of (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate (CID 18336214) is (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate is CCC1(OC(=O)CC(C)(O)C2CC3CC2C(C)C3C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The InChIKey is ODTVDKQLSRHQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40O3/c1-5-25(19-7-16-6-17(9-19)10-20(25)8-16)28-23(26)13-24(4,27)22-12-18-11-21(22)15(3)14(18)2/h14-22,27H,5-13H2,1-4H3.
What are the key properties of (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
(2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate has a molecular weight of 388.59 g/mol, XLogP of 5.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate is sourced from PubChem (CID 18336214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).