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

C16H24O2 — CID 141455417

IUPAC3-[(3,5-dimethyl-1-adamantyl)oxy]but-3-en-2-one
SMILESC=C(OC12CC3CC(C)(CC(C)(C3)C1)C2)C(C)=O
InChIInChI=1S/C16H24O2/c1-11(17)12(2)18-16-7-13-5-14(3,9-16)8-15(4,6-13)10-16/h13H,2,5-10H2,1,3-4H3
InChIKeyJZHBJRDAXUHTTG-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.85
Rot. Bonds3

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

3-[(3,5-dimethyl-1-adamantyl)oxy]but-3-en-2-one (PubChem CID 141455417) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1-adamantyl)oxy]but-3-en-2-one.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1-adamantyl)oxy]but-3-en-2-one
PubChem CID141455417
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name3-[(3,5-dimethyl-1-adamantyl)oxy]but-3-en-2-one
SMILESC=C(OC12CC3CC(C)(CC(C)(C3)C1)C2)C(C)=O
InChIInChI=1S/C16H24O2/c1-11(17)12(2)18-16-7-13-5-14(3,9-16)8-15(4,6-13)10-16/h13H,2,5-10H2,1,3-4H3
InChIKeyJZHBJRDAXUHTTG-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

3-(1-Adamantyloxy)but-3-en-2-one
CID 71776034
3-[3-(1-Adamantyl)pentoxy]but-3-en-2-one
CID 141167645
3-[2-(1-Adamantyl)propan-2-yloxy]but-3-en-2-one
CID 141167657
5-(3-Oxobut-1-en-2-yloxy)adamantan-2-one
CID 141167659
3-[2-(3-Hydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one
CID 141243863
3-[2-(1-Adamantyl)butan-2-yloxy]but-3-en-2-one
CID 141243878
3-[(3-Hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one
CID 141244273
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
3-[2-(3,5-Dihydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one
CID 141244294
3-[2-(1-Adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
CID 141244295

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1-adamantyl)oxy]but-3-en-2-one?
The IUPAC name of 3-[(3,5-dimethyl-1-adamantyl)oxy]but-3-en-2-one (CID 141455417) is 3-[(3,5-dimethyl-1-adamantyl)oxy]but-3-en-2-one.
What is the SMILES notation for 3-[(3,5-dimethyl-1-adamantyl)oxy]but-3-en-2-one?
The canonical SMILES for 3-[(3,5-dimethyl-1-adamantyl)oxy]but-3-en-2-one is C=C(OC12CC3CC(C)(CC(C)(C3)C1)C2)C(C)=O.
What is the InChIKey of 3-[(3,5-dimethyl-1-adamantyl)oxy]but-3-en-2-one?
The InChIKey is JZHBJRDAXUHTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-11(17)12(2)18-16-7-13-5-14(3,9-16)8-15(4,6-13)10-16/h13H,2,5-10H2,1,3-4H3.
What are the key properties of 3-[(3,5-dimethyl-1-adamantyl)oxy]but-3-en-2-one?
3-[(3,5-dimethyl-1-adamantyl)oxy]but-3-en-2-one has a molecular weight of 248.37 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1-adamantyl)oxy]but-3-en-2-one is sourced from PubChem (CID 141455417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).