(2-methyl-2-adamantyl) 2-ethyl-2-methyl-4-(5-methyl-2-oxo-1,3-dioxolan-4-yl)butanoate

C22H34O5 — CID 54511833

IUPAC(2-methyl-2-adamantyl) 2-ethyl-2-methyl-4-(5-methyl-2-oxo-1,3-dioxolan-4-yl)butanoate
SMILESCCC(C)(CCC1OC(=O)OC1C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H34O5/c1-5-21(3,7-6-18-13(2)25-20(24)26-18)19(23)27-22(4)16-9-14-8-15(11-16)12-17(22)10-14/h13-18H,5-12H2,1-4H3
InChIKeyYJRINLMXFFJSSV-UHFFFAOYSA-N
MW378.51 g/mol
LogP4.86
Rot. Bonds6

About (2-methyl-2-adamantyl) 2-ethyl-2-methyl-4-(5-methyl-2-oxo-1,3-dioxolan-4-yl)butanoate

(2-methyl-2-adamantyl) 2-ethyl-2-methyl-4-(5-methyl-2-oxo-1,3-dioxolan-4-yl)butanoate (PubChem CID 54511833) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 2-ethyl-2-methyl-4-(5-methyl-2-oxo-1,3-dioxolan-4-yl)butanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 2-ethyl-2-methyl-4-(5-methyl-2-oxo-1,3-dioxolan-4-yl)butanoate
PubChem CID54511833
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(2-methyl-2-adamantyl) 2-ethyl-2-methyl-4-(5-methyl-2-oxo-1,3-dioxolan-4-yl)butanoate
SMILESCCC(C)(CCC1OC(=O)OC1C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H34O5/c1-5-21(3,7-6-18-13(2)25-20(24)26-18)19(23)27-22(4)16-9-14-8-15(11-16)12-17(22)10-14/h13-18H,5-12H2,1-4H3
InChIKeyYJRINLMXFFJSSV-UHFFFAOYSA-N
XLogP4.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 2-ethyl-2-methyl-4-(5-methyl-2-oxo-1,3-dioxolan-4-yl)butanoate?
The IUPAC name of (2-methyl-2-adamantyl) 2-ethyl-2-methyl-4-(5-methyl-2-oxo-1,3-dioxolan-4-yl)butanoate (CID 54511833) is (2-methyl-2-adamantyl) 2-ethyl-2-methyl-4-(5-methyl-2-oxo-1,3-dioxolan-4-yl)butanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 2-ethyl-2-methyl-4-(5-methyl-2-oxo-1,3-dioxolan-4-yl)butanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 2-ethyl-2-methyl-4-(5-methyl-2-oxo-1,3-dioxolan-4-yl)butanoate is CCC(C)(CCC1OC(=O)OC1C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 2-ethyl-2-methyl-4-(5-methyl-2-oxo-1,3-dioxolan-4-yl)butanoate?
The InChIKey is YJRINLMXFFJSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O5/c1-5-21(3,7-6-18-13(2)25-20(24)26-18)19(23)27-22(4)16-9-14-8-15(11-16)12-17(22)10-14/h13-18H,5-12H2,1-4H3.
What are the key properties of (2-methyl-2-adamantyl) 2-ethyl-2-methyl-4-(5-methyl-2-oxo-1,3-dioxolan-4-yl)butanoate?
(2-methyl-2-adamantyl) 2-ethyl-2-methyl-4-(5-methyl-2-oxo-1,3-dioxolan-4-yl)butanoate has a molecular weight of 378.51 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 2-ethyl-2-methyl-4-(5-methyl-2-oxo-1,3-dioxolan-4-yl)butanoate is sourced from PubChem (CID 54511833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).