(2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate

C23H34O5 — CID 20710372

IUPAC(2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate
SMILESCCC(C)(CC1(C)CC(=O)OC1=O)C(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H34O5/c1-5-21(3,13-22(4)12-18(24)27-19(22)25)20(26)28-23(6-2)16-8-14-7-15(10-16)11-17(23)9-14/h14-17H,5-13H2,1-4H3
InChIKeyLCPQIMXXZZWFFC-UHFFFAOYSA-N
MW390.52 g/mol
LogP4.42
Rot. Bonds6

About (2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate

(2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate (PubChem CID 20710372) has the molecular formula C23H34O5 and a molecular weight of 390.52 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate
PubChem CID20710372
Molecular FormulaC23H34O5
Molecular Weight390.52 g/mol
Exact Mass390.24
IUPAC Name(2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate
SMILESCCC(C)(CC1(C)CC(=O)OC1=O)C(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H34O5/c1-5-21(3,13-22(4)12-18(24)27-19(22)25)20(26)28-23(6-2)16-8-14-7-15(10-16)11-17(23)9-14/h14-17H,5-13H2,1-4H3
InChIKeyLCPQIMXXZZWFFC-UHFFFAOYSA-N
XLogP4.42
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate
CID 58823640
(2-methyl-2-adamantyl) 2-methyl-2-[[3-methyl-5-[4-[(2-methyl-2-adamantyl)oxy]-4-oxobutyl]-2-oxooxolan-3-yl]methyl]butanoate
CID 20625866
2,2,4,6-tetramethyl-4-(4-methyl-2-oxooxan-4-yl)oxycarbonyl-6-[(2-propyl-2-adamantyl)oxycarbonyl]octanoic acid
CID 59049045
(2-ethyl-2-adamantyl) 2-cyano-2-methylbutanoate
CID 58823488
7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
CID 59945044
3-O-methyl 5-O-(2-methyl-2-adamantyl) 1-O-(3-methyl-5-oxooxolan-3-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59950350
(2-ethyl-2-adamantyl) 2-(fluoromethyl)-2-(trifluoromethyl)butanoate
CID 58761452
(2-ethyl-2-adamantyl) 4-cyano-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate
CID 20591766
1-O-(2-methyl-2-adamantyl) 5-O-(4-methyl-2-oxooxan-4-yl) 4-[2,2-dimethyl-3-(methylamino)-3-oxopropyl]-2-ethyl-2,4-dimethylpentanedioate
CID 21136848
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183
5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54413953

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate?
The IUPAC name of (2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate (CID 20710372) is (2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate is CCC(C)(CC1(C)CC(=O)OC1=O)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate?
The InChIKey is LCPQIMXXZZWFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5/c1-5-21(3,13-22(4)12-18(24)27-19(22)25)20(26)28-23(6-2)16-8-14-7-15(10-16)11-17(23)9-14/h14-17H,5-13H2,1-4H3.
What are the key properties of (2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate?
(2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate has a molecular weight of 390.52 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate is sourced from PubChem (CID 20710372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).