5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate

C25H42O4 — CID 54413953

IUPAC5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H42O4/c1-9-24(7,15-23(5,6)20(26)28-22(2,3)4)21(27)29-25(8)18-11-16-10-17(13-18)14-19(25)12-16/h16-19H,9-15H2,1-8H3
InChIKeyVWBCPIZYWSPZGO-UHFFFAOYSA-N
MW406.61 g/mol
LogP5.92
Rot. Bonds6

About 5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate

5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate (PubChem CID 54413953) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate
PubChem CID54413953
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C25H42O4/c1-9-24(7,15-23(5,6)20(26)28-22(2,3)4)21(27)29-25(8)18-11-16-10-17(13-18)14-19(25)12-16/h16-19H,9-15H2,1-8H3
InChIKeyVWBCPIZYWSPZGO-UHFFFAOYSA-N
XLogP5.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 20710374
bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 58520271
1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 23572043
1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59083544
5-O-tert-butyl 1-O-(6-ethoxy-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-5-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20632527
7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
CID 59945044
5-O-tert-butyl 1-O-(9-methoxy-5-oxo-4,10-dioxatricyclo[5.2.1.02,6]decan-8-yl) 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 20632546
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
2,2,4,6-tetramethyl-6-[(2-methyl-2-adamantyl)oxycarbonyl]-4-(3-oxocyclohexyl)oxycarbonyloctanoic acid
CID 20591741
(2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate
CID 148630811
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
1-O-(1-adamantyl) 5-O-tert-butyl 4-(2-cyano-2-methylpropyl)-2-ethyl-2,4-dimethylpentanedioate
CID 22944798

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate (CID 54413953) is 5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OC(C)(C)C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate?
The InChIKey is VWBCPIZYWSPZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-9-24(7,15-23(5,6)20(26)28-22(2,3)4)21(27)29-25(8)18-11-16-10-17(13-18)14-19(25)12-16/h16-19H,9-15H2,1-8H3.
What are the key properties of 5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate?
5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate has a molecular weight of 406.61 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate is sourced from PubChem (CID 54413953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).