[2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate

C19H32O3 — CID 23528269

IUPAC[2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate
SMILESCCOCCC1(OC(=O)C(C)CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H32O3/c1-4-13(3)18(20)22-19(6-7-21-5-2)16-9-14-8-15(11-16)12-17(19)10-14/h13-17H,4-12H2,1-3H3
InChIKeyBQPGMMQNBVBZSL-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.20
Rot. Bonds7

About [2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate

[2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate (PubChem CID 23528269) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is [2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate
PubChem CID23528269
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name[2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate
SMILESCCOCCC1(OC(=O)C(C)CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H32O3/c1-4-13(3)18(20)22-19(6-7-21-5-2)16-9-14-8-15(11-16)12-17(19)10-14/h13-17H,4-12H2,1-3H3
InChIKeyBQPGMMQNBVBZSL-UHFFFAOYSA-N
XLogP4.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (2-hydroxy-2-adamantyl)acetate
CID 5305266
[3-[(2-Butyl-2-adamantyl)oxy]-3-oxopropyl] 2-methyl-2-(trifluoromethyl)butanoate
CID 57752226
(2-Methyl-2-adamantyl) 4,4,4-trifluoro-2,3-dimethylbutanoate
CID 57806688
[3-[(2-Methyl-2-adamantyl)oxy]-3-oxopropyl] 2,2-difluoropropanoate
CID 58143108
(2-Methyl-2-adamantyl) 13-(2,2-difluoropropanoyloxy)tridecanoate
CID 58143117
(2-Methyl-2-adamantyl) 4-(2,2-difluoropropanoyloxy)butanoate
CID 58143133
(2-Methyl-2-adamantyl) 7-(2,2-difluoropropanoyloxy)heptanoate
CID 58143135
(2-Methyl-2-adamantyl) 9-(2,2-difluoropropanoyloxy)nonanoate
CID 58143136
(2-Methyl-2-adamantyl) 3-(2,2-difluoroacetyl)oxy-2-methylpropanoate
CID 58225767
(2-Methyl-2-adamantyl) 3-(2,2-difluoroacetyl)oxy-2,2-dimethylpropanoate
CID 58225891
(2-Ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate
CID 58823640
(2-Methyl-2-adamantyl) 2,3-difluoropropanoate
CID 58823656

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate?
The IUPAC name of [2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate (CID 23528269) is [2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate.
What is the SMILES notation for [2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate?
The canonical SMILES for [2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate is CCOCCC1(OC(=O)C(C)CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate?
The InChIKey is BQPGMMQNBVBZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-4-13(3)18(20)22-19(6-7-21-5-2)16-9-14-8-15(11-16)12-17(19)10-14/h13-17H,4-12H2,1-3H3.
What are the key properties of [2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate?
[2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate has a molecular weight of 308.46 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate is sourced from PubChem (CID 23528269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).