(2-methyl-2-adamantyl) 4-(4-ethyl-4-methyl-5-oxooxolan-2-yl)butanoate

C22H34O4 — CID 20625868

IUPAC(2-methyl-2-adamantyl) 4-(4-ethyl-4-methyl-5-oxooxolan-2-yl)butanoate
SMILESCCC1(C)CC(CCCC(=O)OC2(C)C3CC4CC(C3)CC2C4)OC1=O
InChIInChI=1S/C22H34O4/c1-4-21(2)13-18(25-20(21)24)6-5-7-19(23)26-22(3)16-9-14-8-15(11-16)12-17(22)10-14/h14-18H,4-13H2,1-3H3
InChIKeyCOOCMXLXKODNKW-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.65
Rot. Bonds6

About (2-methyl-2-adamantyl) 4-(4-ethyl-4-methyl-5-oxooxolan-2-yl)butanoate

(2-methyl-2-adamantyl) 4-(4-ethyl-4-methyl-5-oxooxolan-2-yl)butanoate (PubChem CID 20625868) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 4-(4-ethyl-4-methyl-5-oxooxolan-2-yl)butanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 4-(4-ethyl-4-methyl-5-oxooxolan-2-yl)butanoate
PubChem CID20625868
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name(2-methyl-2-adamantyl) 4-(4-ethyl-4-methyl-5-oxooxolan-2-yl)butanoate
SMILESCCC1(C)CC(CCCC(=O)OC2(C)C3CC4CC(C3)CC2C4)OC1=O
InChIInChI=1S/C22H34O4/c1-4-21(2)13-18(25-20(21)24)6-5-7-19(23)26-22(3)16-9-14-8-15(11-16)12-17(22)10-14/h14-18H,4-13H2,1-3H3
InChIKeyCOOCMXLXKODNKW-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 4-(4-ethyl-4-methyl-5-oxooxolan-2-yl)butanoate?
The IUPAC name of (2-methyl-2-adamantyl) 4-(4-ethyl-4-methyl-5-oxooxolan-2-yl)butanoate (CID 20625868) is (2-methyl-2-adamantyl) 4-(4-ethyl-4-methyl-5-oxooxolan-2-yl)butanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 4-(4-ethyl-4-methyl-5-oxooxolan-2-yl)butanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 4-(4-ethyl-4-methyl-5-oxooxolan-2-yl)butanoate is CCC1(C)CC(CCCC(=O)OC2(C)C3CC4CC(C3)CC2C4)OC1=O.
What is the InChIKey of (2-methyl-2-adamantyl) 4-(4-ethyl-4-methyl-5-oxooxolan-2-yl)butanoate?
The InChIKey is COOCMXLXKODNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-4-21(2)13-18(25-20(21)24)6-5-7-19(23)26-22(3)16-9-14-8-15(11-16)12-17(22)10-14/h14-18H,4-13H2,1-3H3.
What are the key properties of (2-methyl-2-adamantyl) 4-(4-ethyl-4-methyl-5-oxooxolan-2-yl)butanoate?
(2-methyl-2-adamantyl) 4-(4-ethyl-4-methyl-5-oxooxolan-2-yl)butanoate has a molecular weight of 362.51 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 4-(4-ethyl-4-methyl-5-oxooxolan-2-yl)butanoate is sourced from PubChem (CID 20625868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).