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

C23H38O5 — CID 20710374

IUPAC1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCO)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H38O5/c1-6-22(4,14-21(2,3)19(25)27-8-7-24)20(26)28-23(5)17-10-15-9-16(12-17)13-18(23)11-15/h15-18,24H,6-14H2,1-5H3
InChIKeyDEBCCTNMGBWJDS-UHFFFAOYSA-N
MW394.55 g/mol
LogP4.11
Rot. Bonds8

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

1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate (PubChem CID 20710374) has the molecular formula C23H38O5 and a molecular weight of 394.55 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
PubChem CID20710374
Molecular FormulaC23H38O5
Molecular Weight394.55 g/mol
Exact Mass394.27
IUPAC Name1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
SMILESCCC(C)(CC(C)(C)C(=O)OCCO)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C23H38O5/c1-6-22(4,14-21(2,3)19(25)27-8-7-24)20(26)28-23(5)17-10-15-9-16(12-17)13-18(23)11-15/h15-18,24H,6-14H2,1-5H3
InChIKeyDEBCCTNMGBWJDS-UHFFFAOYSA-N
XLogP4.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-O-(2-hydroxyethyl) 5-O-methyl 3-O-(2-methyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 23572043
5-O-tert-butyl 1-O-(2-methyl-2-adamantyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54413953
bis[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-ethyl-2,4,4-trimethylpentanedioate
CID 58520271
1-O-(5,5-dimethyl-2-oxooxolan-3-yl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59083544
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
1-O-cyclohexyl 5-O-(2-hydroxyethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 54002793
3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59861880
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-hydroxyethyl) 5-O-(2,2,2-tribromoethyl) 2-ethyl-2,4,4-trimethylpentanedioate
CID 59343000
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-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate
CID 158916916

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The IUPAC name of 1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate (CID 20710374) is 1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate is CCC(C)(CC(C)(C)C(=O)OCCO)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate?
The InChIKey is DEBCCTNMGBWJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38O5/c1-6-22(4,14-21(2,3)19(25)27-8-7-24)20(26)28-23(5)17-10-15-9-16(12-17)13-18(23)11-15/h15-18,24H,6-14H2,1-5H3.
What are the key properties of 1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate?
1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate has a molecular weight of 394.55 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate is sourced from PubChem (CID 20710374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).