3-[(3,5-dihydroxy-1-adamantyl)oxy]but-3-en-2-one

C14H20O4 — CID 141073518

IUPAC3-[(3,5-dihydroxy-1-adamantyl)oxy]but-3-en-2-one
SMILESC=C(OC12CC3CC(O)(CC(O)(C3)C1)C2)C(C)=O
InChIInChI=1S/C14H20O4/c1-9(15)10(2)18-14-5-11-3-12(16,7-14)6-13(17,4-11)8-14/h11,16-17H,2-8H2,1H3
InChIKeyTUXMYHHNTIGRAD-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.30
Rot. Bonds3

About 3-[(3,5-dihydroxy-1-adamantyl)oxy]but-3-en-2-one

3-[(3,5-dihydroxy-1-adamantyl)oxy]but-3-en-2-one (PubChem CID 141073518) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 3-[(3,5-dihydroxy-1-adamantyl)oxy]but-3-en-2-one.

Molecular Properties

Compound Name3-[(3,5-dihydroxy-1-adamantyl)oxy]but-3-en-2-one
PubChem CID141073518
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name3-[(3,5-dihydroxy-1-adamantyl)oxy]but-3-en-2-one
SMILESC=C(OC12CC3CC(O)(CC(O)(C3)C1)C2)C(C)=O
InChIInChI=1S/C14H20O4/c1-9(15)10(2)18-14-5-11-3-12(16,7-14)6-13(17,4-11)8-14/h11,16-17H,2-8H2,1H3
InChIKeyTUXMYHHNTIGRAD-UHFFFAOYSA-N
XLogP1.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3-Hydroxy-1-adamantyl)oxy]-3-methylbut-3-en-2-one
CID 57540356
3-(1-Adamantyloxy)but-3-en-2-one
CID 71776034
3-[(3-Hydroxy-1-adamantyl)oxy]but-3-en-2-one
CID 141073515
3-[3-(3,5-Dihydroxy-1-adamantyl)pentoxy]but-3-en-2-one
CID 141244261
3-[(3-Hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one
CID 141244273
1-Hydroxy-5-(3-oxobut-1-en-2-yloxy)adamantan-2-one
CID 141244278
3-[2-(3,5-Dihydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one
CID 141244279
3-[2-(3,5-Dihydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
CID 141244281
5-Hydroxy-7-(3-oxobut-1-en-2-yloxy)adamantan-2-one
CID 141244283
3-[(3,5,7-Trihydroxy-1-adamantyl)oxy]but-3-en-2-one
CID 141244284
3-[2-(3,5-Dihydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one
CID 141244294
3-[(3-Ethyl-5-hydroxy-1-adamantyl)oxy]but-3-en-2-one
CID 141455411

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dihydroxy-1-adamantyl)oxy]but-3-en-2-one?
The IUPAC name of 3-[(3,5-dihydroxy-1-adamantyl)oxy]but-3-en-2-one (CID 141073518) is 3-[(3,5-dihydroxy-1-adamantyl)oxy]but-3-en-2-one.
What is the SMILES notation for 3-[(3,5-dihydroxy-1-adamantyl)oxy]but-3-en-2-one?
The canonical SMILES for 3-[(3,5-dihydroxy-1-adamantyl)oxy]but-3-en-2-one is C=C(OC12CC3CC(O)(CC(O)(C3)C1)C2)C(C)=O.
What is the InChIKey of 3-[(3,5-dihydroxy-1-adamantyl)oxy]but-3-en-2-one?
The InChIKey is TUXMYHHNTIGRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(15)10(2)18-14-5-11-3-12(16,7-14)6-13(17,4-11)8-14/h11,16-17H,2-8H2,1H3.
What are the key properties of 3-[(3,5-dihydroxy-1-adamantyl)oxy]but-3-en-2-one?
3-[(3,5-dihydroxy-1-adamantyl)oxy]but-3-en-2-one has a molecular weight of 252.31 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dihydroxy-1-adamantyl)oxy]but-3-en-2-one is sourced from PubChem (CID 141073518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).