[3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate

C18H30O5 — CID 58031130

IUPAC[3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(O)(CC(OCCO)(C3)C1)C2
InChIInChI=1S/C18H30O5/c1-4-15(2,3)14(20)23-18-9-13-7-16(21,11-18)10-17(8-13,12-18)22-6-5-19/h13,19,21H,4-12H2,1-3H3
InChIKeyMRWPKGOVQKBISU-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.18
Rot. Bonds6

About [3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate

[3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate (PubChem CID 58031130) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is [3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate
PubChem CID58031130
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name[3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC12CC3CC(O)(CC(OCCO)(C3)C1)C2
InChIInChI=1S/C18H30O5/c1-4-15(2,3)14(20)23-18-9-13-7-16(21,11-18)10-17(8-13,12-18)22-6-5-19/h13,19,21H,4-12H2,1-3H3
InChIKeyMRWPKGOVQKBISU-UHFFFAOYSA-N
XLogP2.18
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate 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

(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 18336296
[5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate
CID 159024762
[3,5-bis(dimethylcarbamoyloxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 67967639
[3-(2,2-dimethylpropoxymethoxy)-5-[(2-methylpropan-2-yl)oxymethoxy]-1-adamantyl] 2,2-dimethylbutanoate
CID 58040843
2-[3,5-bis(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[3-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate;2-[3-(hydroxymethyl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-[3-(2-hydroxypropan-2-yl)-1-adamantyl]propan-2-yl 2,2-dimethylbutanoate;2-(3-iodooxy-1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 167655618
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
CID 157306554
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
(3,5-dihydroxy-1-adamantyl) 2-tert-butyl-2-methylpentanoate
CID 123790866
[3,5-bis(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(butoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3-(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate;[3,5,7-tris(propoxymethoxy)-1-adamantyl] 2,2-dimethylbutanoate
CID 159704404
(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2-methylbutanoate;[1,5-dihydroxy-3-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl] 2,2-dimethylbutanoate;[1,5-dihydroxy-3-(hydroxymethyl)-3-bicyclo[3.3.1]nonanyl] 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate
CID 161421383
[3,5-bis(2-hydroxyethoxy)-1-adamantyl] prop-2-enoate
CID 70171220
[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate;[2-[(3,5-dihydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
CID 161255801

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate?
The IUPAC name of [3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate (CID 58031130) is [3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate?
The canonical SMILES for [3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3CC(O)(CC(OCCO)(C3)C1)C2.
What is the InChIKey of [3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate?
The InChIKey is MRWPKGOVQKBISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-4-15(2,3)14(20)23-18-9-13-7-16(21,11-18)10-17(8-13,12-18)22-6-5-19/h13,19,21H,4-12H2,1-3H3.
What are the key properties of [3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate?
[3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate has a molecular weight of 326.43 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-(2-hydroxyethoxy)-1-adamantyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58031130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).