[2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate

C20H34O3 — CID 23528273

IUPAC[2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate
SMILESCCOCCCC1(OC(=O)C(C)CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H34O3/c1-4-14(3)19(21)23-20(7-6-8-22-5-2)17-10-15-9-16(12-17)13-18(20)11-15/h14-18H,4-13H2,1-3H3
InChIKeyIAYVXHYELWUGJV-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.59
Rot. Bonds8

About [2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate

[2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate (PubChem CID 23528273) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is [2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate
PubChem CID23528273
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name[2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate
SMILESCCOCCCC1(OC(=O)C(C)CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H34O3/c1-4-14(3)19(21)23-20(7-6-8-22-5-2)17-10-15-9-16(12-17)13-18(20)11-15/h14-18H,4-13H2,1-3H3
InChIKeyIAYVXHYELWUGJV-UHFFFAOYSA-N
XLogP4.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.59
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

[2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate
CID 23528269
[2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate
CID 23528271
(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
fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 90738806
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
[2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate
CID 122644604
[2-[(2-hexyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
CID 59326376
(2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate
CID 90825098
[2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate
CID 23528275
2-ethoxyethyl (2R)-2-methylbutanoate
CID 59033497
(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate
CID 148916900
N-(3-ethoxypropyl)-2-methylbutanamide
CID 88934597

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate?
The IUPAC name of [2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate (CID 23528273) is [2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate.
What is the SMILES notation for [2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate?
The canonical SMILES for [2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate is CCOCCCC1(OC(=O)C(C)CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate?
The InChIKey is IAYVXHYELWUGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-4-14(3)19(21)23-20(7-6-8-22-5-2)17-10-15-9-16(12-17)13-18(20)11-15/h14-18H,4-13H2,1-3H3.
What are the key properties of [2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate?
[2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate has a molecular weight of 322.49 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate is sourced from PubChem (CID 23528273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).