[5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate

C19H32O4 — CID 159024762

IUPAC[5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC1CC(OCCO)(C3)C2
InChIInChI=1S/C19H32O4/c1-5-17(2,3)16(21)23-18(4)14-8-13-9-15(18)12-19(10-13,11-14)22-7-6-20/h13-15,20H,5-12H2,1-4H3
InChIKeyQKZHKHZOFHZMCO-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.31
Rot. Bonds6

About [5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate

[5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate (PubChem CID 159024762) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is [5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate
PubChem CID159024762
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name[5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(C)C2CC3CC1CC(OCCO)(C3)C2
InChIInChI=1S/C19H32O4/c1-5-17(2,3)16(21)23-18(4)14-8-13-9-15(18)12-19(10-13,11-14)22-7-6-20/h13-15,20H,5-12H2,1-4H3
InChIKeyQKZHKHZOFHZMCO-UHFFFAOYSA-N
XLogP3.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 58031130
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183
1-O-(2-hydroxyethyl) 5-O-(2-methyl-2-adamantyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 20710374
[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1-adamantyl] 2,2-dimethylbutanoate
CID 71176494
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 161002860
1-adamantyl 2,2-dimethylbutaneperoxoate
CID 88588849
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-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 91016179
[2-[[5-(3,3-dimethylpent-1-en-2-yloxy)-2-methyl-2-adamantyl]oxy]-2-oxoethyl] 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 146966633
(2-methyl-2-adamantyl) 3-iodo-2,2-dimethylpropanoate
CID 148630811

Frequently Asked Questions

What is the IUPAC name of [5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate?
The IUPAC name of [5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate (CID 159024762) is [5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate?
The canonical SMILES for [5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(C)C2CC3CC1CC(OCCO)(C3)C2.
What is the InChIKey of [5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate?
The InChIKey is QKZHKHZOFHZMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-5-17(2,3)16(21)23-18(4)14-8-13-9-15(18)12-19(10-13,11-14)22-7-6-20/h13-15,20H,5-12H2,1-4H3.
What are the key properties of [5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate?
[5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate has a molecular weight of 324.46 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 159024762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).