[2-[(2-hexyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate

C24H40O4 — CID 59326376

IUPAC[2-[(2-hexyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
SMILESCCCCCCC1(OC(=O)COC(=O)C(C)CC)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C24H40O4/c1-5-7-8-9-10-24(28-21(25)16-27-22(26)17(3)6-2)19-11-18-12-20(24)15-23(4,13-18)14-19/h17-20H,5-16H2,1-4H3
InChIKeyCVVBFHGUDMGUBZ-UHFFFAOYSA-N
MW392.58 g/mol
LogP5.67
Rot. Bonds10

About [2-[(2-hexyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate

[2-[(2-hexyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate (PubChem CID 59326376) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is [2-[(2-hexyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-[(2-hexyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
PubChem CID59326376
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name[2-[(2-hexyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
SMILESCCCCCCC1(OC(=O)COC(=O)C(C)CC)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C24H40O4/c1-5-7-8-9-10-24(28-21(25)16-27-22(26)17(3)6-2)19-11-18-12-20(24)15-23(4,13-18)14-19/h17-20H,5-16H2,1-4H3
InChIKeyCVVBFHGUDMGUBZ-UHFFFAOYSA-N
XLogP5.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2-[(2-hexyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate 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-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
CID 59326423
(2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473185
(2-hexyl-2-adamantyl) 2-(4-butan-2-ylphenoxy)acetate
CID 59267017
[2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate
CID 23528273
(2-heptan-4-yl-5-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-heptyl-5-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-heptyl-5-methyl-2-adamantyl) prop-2-enoate;(2-hexan-2-yl-5-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-hexan-2-yl-5-methyl-2-adamantyl) prop-2-enoate;(2-hexyl-5-methyl-2-adamantyl) 2-methylprop-2-enoate;(2-hexyl-5-methyl-2-adamantyl) prop-2-enoate
CID 158728245
[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylpropanoate
CID 66819764
[2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate
CID 23528269
(2-butyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate;(2-propyl-2-adamantyl) 2-methylbutanoate
CID 157391393
[2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate
CID 23528271
[2-(2,2-dimethylpropyl)-5-methyl-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate;ethane;methane;bis([5-methyl-2-(3-methylbutyl)-2-adamantyl] 2-(4-butan-2-ylphenoxy)acetate)
CID 159489734
bis(2-octyl-2-adamantyl) adamantane-1,3-dicarboxylate
CID 69157016
bis(2-hexyl-2-adamantyl) adamantane-1,3-dicarboxylate
CID 69157393

Frequently Asked Questions

What is the IUPAC name of [2-[(2-hexyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate?
The IUPAC name of [2-[(2-hexyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate (CID 59326376) is [2-[(2-hexyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate.
What is the SMILES notation for [2-[(2-hexyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate?
The canonical SMILES for [2-[(2-hexyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate is CCCCCCC1(OC(=O)COC(=O)C(C)CC)C2CC3CC1CC(C)(C3)C2.
What is the InChIKey of [2-[(2-hexyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate?
The InChIKey is CVVBFHGUDMGUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-5-7-8-9-10-24(28-21(25)16-27-22(26)17(3)6-2)19-11-18-12-20(24)15-23(4,13-18)14-19/h17-20H,5-16H2,1-4H3.
What are the key properties of [2-[(2-hexyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate?
[2-[(2-hexyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate has a molecular weight of 392.58 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-hexyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate is sourced from PubChem (CID 59326376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).