3-[2-(1-adamantyl)butan-2-yloxy]but-3-en-2-one

C18H28O2 — CID 141243878

IUPAC3-[2-(1-adamantyl)butan-2-yloxy]but-3-en-2-one
SMILESC=C(OC(C)(CC)C12CC3CC(CC(C3)C1)C2)C(C)=O
InChIInChI=1S/C18H28O2/c1-5-17(4,20-13(3)12(2)19)18-9-14-6-15(10-18)8-16(7-14)11-18/h14-16H,3,5-11H2,1-2,4H3
InChIKeyQGSYUPXKWBCSDP-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.49
Rot. Bonds5

About 3-[2-(1-adamantyl)butan-2-yloxy]but-3-en-2-one

3-[2-(1-adamantyl)butan-2-yloxy]but-3-en-2-one (PubChem CID 141243878) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 3-[2-(1-adamantyl)butan-2-yloxy]but-3-en-2-one.

Molecular Properties

Compound Name3-[2-(1-adamantyl)butan-2-yloxy]but-3-en-2-one
PubChem CID141243878
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name3-[2-(1-adamantyl)butan-2-yloxy]but-3-en-2-one
SMILESC=C(OC(C)(CC)C12CC3CC(CC(C3)C1)C2)C(C)=O
InChIInChI=1S/C18H28O2/c1-5-17(4,20-13(3)12(2)19)18-9-14-6-15(10-18)8-16(7-14)11-18/h14-16H,3,5-11H2,1-2,4H3
InChIKeyQGSYUPXKWBCSDP-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.49
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
3-[2-(3-Hydroxy-1-adamantyl)propan-2-yloxy]but-3-en-2-one
CID 141243863
3-[2-(3-Hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
CID 141244280
3-[2-(1-Adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
CID 141244295
3-[2-(3-Hydroxy-1-adamantyl)butan-2-yloxy]but-3-en-2-one
CID 141244297
3-[3-(3-Hydroxy-1-adamantyl)pentoxy]but-3-en-2-one
CID 141244302
3-[(3-Ethyl-1-adamantyl)oxy]but-3-en-2-one
CID 141455415
3-[(3,5-Dimethyl-1-adamantyl)oxy]but-3-en-2-one
CID 141455417

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-adamantyl)butan-2-yloxy]but-3-en-2-one?
The IUPAC name of 3-[2-(1-adamantyl)butan-2-yloxy]but-3-en-2-one (CID 141243878) is 3-[2-(1-adamantyl)butan-2-yloxy]but-3-en-2-one.
What is the SMILES notation for 3-[2-(1-adamantyl)butan-2-yloxy]but-3-en-2-one?
The canonical SMILES for 3-[2-(1-adamantyl)butan-2-yloxy]but-3-en-2-one is C=C(OC(C)(CC)C12CC3CC(CC(C3)C1)C2)C(C)=O.
What is the InChIKey of 3-[2-(1-adamantyl)butan-2-yloxy]but-3-en-2-one?
The InChIKey is QGSYUPXKWBCSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-5-17(4,20-13(3)12(2)19)18-9-14-6-15(10-18)8-16(7-14)11-18/h14-16H,3,5-11H2,1-2,4H3.
What are the key properties of 3-[2-(1-adamantyl)butan-2-yloxy]but-3-en-2-one?
3-[2-(1-adamantyl)butan-2-yloxy]but-3-en-2-one has a molecular weight of 276.42 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-adamantyl)butan-2-yloxy]but-3-en-2-one is sourced from PubChem (CID 141243878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).