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

C24H38O3 — CID 18336215

IUPAC(2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
SMILESCCC1(OC(=O)CC(O)C2CC3CC2C(C)C3C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H38O3/c1-4-24(18-6-15-5-16(8-18)9-19(24)7-15)27-23(26)12-22(25)21-11-17-10-20(21)14(3)13(17)2/h13-22,25H,4-12H2,1-3H3
InChIKeyZGSNCOZALBTABS-UHFFFAOYSA-N
MW374.57 g/mol
LogP4.81
Rot. Bonds5

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

(2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate (PubChem CID 18336215) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
PubChem CID18336215
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name(2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
SMILESCCC1(OC(=O)CC(O)C2CC3CC2C(C)C3C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H38O3/c1-4-24(18-6-15-5-16(8-18)9-19(24)7-15)27-23(26)12-22(25)21-11-17-10-20(21)14(3)13(17)2/h13-22,25H,4-12H2,1-3H3
InChIKeyZGSNCOZALBTABS-UHFFFAOYSA-N
XLogP4.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.57
LogP ≤ 54.81
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-hydroxypropanoate?
The IUPAC name of (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate (CID 18336215) is (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate is CCC1(OC(=O)CC(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-hydroxypropanoate?
The InChIKey is ZGSNCOZALBTABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-4-24(18-6-15-5-16(8-18)9-19(24)7-15)27-23(26)12-22(25)21-11-17-10-20(21)14(3)13(17)2/h13-22,25H,4-12H2,1-3H3.
What are the key properties of (2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate?
(2-ethyl-2-adamantyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate has a molecular weight of 374.57 g/mol, XLogP of 4.81, 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-hydroxypropanoate is sourced from PubChem (CID 18336215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).