3-[(3-hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one

C16H24O3 — CID 141244273

IUPAC3-[(3-hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one
SMILESC=C(OC12CC3(C)CC(C)(CC(O)(C3)C1)C2)C(C)=O
InChIInChI=1S/C16H24O3/c1-11(17)12(2)19-16-8-13(3)5-14(4,9-16)7-15(18,6-13)10-16/h18H,2,5-10H2,1,3-4H3
InChIKeyXGPMIKCTKNXUJH-UHFFFAOYSA-N
MW264.36 g/mol
LogP2.97
Rot. Bonds3

About 3-[(3-hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one

3-[(3-hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one (PubChem CID 141244273) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is 3-[(3-hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one.

Molecular Properties

Compound Name3-[(3-hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one
PubChem CID141244273
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name3-[(3-hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one
SMILESC=C(OC12CC3(C)CC(C)(CC(O)(C3)C1)C2)C(C)=O
InChIInChI=1S/C16H24O3/c1-11(17)12(2)19-16-8-13(3)5-14(4,9-16)7-15(18,6-13)10-16/h18H,2,5-10H2,1,3-4H3
InChIKeyXGPMIKCTKNXUJH-UHFFFAOYSA-N
XLogP2.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,3-Dimethylpent-1-en-2-yloxy)adamantan-1-ol
CID 58264934
3-[(3-Hydroxy-1-adamantyl)oxy]but-3-en-2-one
CID 141073515
3-[(3,5-Dihydroxy-1-adamantyl)oxy]but-3-en-2-one
CID 141073518
3-[2-(3-Hydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one
CID 141243863
3-[3-(3,5-Dihydroxy-1-adamantyl)pentoxy]but-3-en-2-one
CID 141244261
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-Hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
CID 141244280
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one?
The IUPAC name of 3-[(3-hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one (CID 141244273) is 3-[(3-hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one.
What is the SMILES notation for 3-[(3-hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one?
The canonical SMILES for 3-[(3-hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one is C=C(OC12CC3(C)CC(C)(CC(O)(C3)C1)C2)C(C)=O.
What is the InChIKey of 3-[(3-hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one?
The InChIKey is XGPMIKCTKNXUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-11(17)12(2)19-16-8-13(3)5-14(4,9-16)7-15(18,6-13)10-16/h18H,2,5-10H2,1,3-4H3.
What are the key properties of 3-[(3-hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one?
3-[(3-hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one has a molecular weight of 264.36 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one is sourced from PubChem (CID 141244273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).