[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

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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).