[3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate

C23H40O4 — CID 123918559

IUPAC[3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OC12CC3CC(CC(OCCO)(C3)C1)C2
InChIInChI=1S/C23H40O4/c1-16(2)21(6,14-20(3,4)5)19(25)27-23-12-17-9-18(13-23)11-22(10-17,15-23)26-8-7-24/h16-18,24H,7-15H2,1-6H3
InChIKeyHZNIAVJWJXMLSF-UHFFFAOYSA-N
MW380.57 g/mol
LogP4.73
Rot. Bonds7

About [3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate

[3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate (PubChem CID 123918559) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is [3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name[3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
PubChem CID123918559
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name[3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)OC12CC3CC(CC(OCCO)(C3)C1)C2
InChIInChI=1S/C23H40O4/c1-16(2)21(6,14-20(3,4)5)19(25)27-23-12-17-9-18(13-23)11-22(10-17,15-23)26-8-7-24/h16-18,24H,7-15H2,1-6H3
InChIKeyHZNIAVJWJXMLSF-UHFFFAOYSA-N
XLogP4.73
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.57
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate with MolForge

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Related Compounds

(3-hydroxy-7-methyl-1-bicyclo[3.3.1]nonanyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 70972020
[3,5-bis(oxolan-2-yloxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123343077
2-[(3-ethyl-1-adamantyl)oxy]ethanol
CID 53216180
2-[[(5S,7S)-3-ethyl-1-adamantyl]oxy]ethanol
CID 98064938
(3-hydroxy-1-adamantyl) 2,3-dimethyl-2-propan-2-ylbutanoate
CID 134214124
(3-hydroxy-1-adamantyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 58961909
[3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 58031130
[3,5-bis(methoxymethoxy)-1-tetracyclo[5.2.1.03,8.05,8]decanyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123343380
[3-(2,2,3,3,3-pentafluoropropanoyloxy)-1-adamantyl] 2-methylbutanoate
CID 89280319
2-methylsulfanylethyl 3-(2,2-dimethylpropanoyloxy)adamantane-1-carboxylate
CID 170100615
(3-hydroxy-1-adamantyl) 2-butan-2-yl-4,4-dimethyl-2-(trifluoromethyl)pentanoate
CID 123755105
[5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate
CID 159024762

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The IUPAC name of [3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate (CID 123918559) is [3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for [3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for [3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate is CC(C)C(C)(CC(C)(C)C)C(=O)OC12CC3CC(CC(OCCO)(C3)C1)C2.
What is the InChIKey of [3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The InChIKey is HZNIAVJWJXMLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O4/c1-16(2)21(6,14-20(3,4)5)19(25)27-23-12-17-9-18(13-23)11-22(10-17,15-23)26-8-7-24/h16-18,24H,7-15H2,1-6H3.
What are the key properties of [3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate?
[3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate has a molecular weight of 380.57 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyethoxy)-1-adamantyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123918559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).