3-(1-adamantyloxy)but-3-en-2-one

C14H20O2 — CID 71776034

IUPAC3-(1-adamantyloxy)but-3-en-2-one
SMILESC=C(OC12CC3CC(CC(C3)C1)C2)C(C)=O
InChIInChI=1S/C14H20O2/c1-9(15)10(2)16-14-6-11-3-12(7-14)5-13(4-11)8-14/h11-13H,2-8H2,1H3
InChIKeyCJHKCFSGWSADHJ-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.07
Rot. Bonds3

About 3-(1-adamantyloxy)but-3-en-2-one

3-(1-adamantyloxy)but-3-en-2-one (PubChem CID 71776034) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-(1-adamantyloxy)but-3-en-2-one.

Molecular Properties

Compound Name3-(1-adamantyloxy)but-3-en-2-one
PubChem CID71776034
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3-(1-adamantyloxy)but-3-en-2-one
SMILESC=C(OC12CC3CC(CC(C3)C1)C2)C(C)=O
InChIInChI=1S/C14H20O2/c1-9(15)10(2)16-14-6-11-3-12(7-14)5-13(4-11)8-14/h11-13H,2-8H2,1H3
InChIKeyCJHKCFSGWSADHJ-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.07
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-[(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-[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-[2-(3-Hydroxy-1-adamantyl)-3-methylbutan-2-yl]oxybut-3-en-2-one
CID 141244280
3-[(3,5,7-Trihydroxy-1-adamantyl)oxy]but-3-en-2-one
CID 141244284
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

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyloxy)but-3-en-2-one?
The IUPAC name of 3-(1-adamantyloxy)but-3-en-2-one (CID 71776034) is 3-(1-adamantyloxy)but-3-en-2-one.
What is the SMILES notation for 3-(1-adamantyloxy)but-3-en-2-one?
The canonical SMILES for 3-(1-adamantyloxy)but-3-en-2-one is C=C(OC12CC3CC(CC(C3)C1)C2)C(C)=O.
What is the InChIKey of 3-(1-adamantyloxy)but-3-en-2-one?
The InChIKey is CJHKCFSGWSADHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(15)10(2)16-14-6-11-3-12(7-14)5-13(4-11)8-14/h11-13H,2-8H2,1H3.
What are the key properties of 3-(1-adamantyloxy)but-3-en-2-one?
3-(1-adamantyloxy)but-3-en-2-one has a molecular weight of 220.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyloxy)but-3-en-2-one is sourced from PubChem (CID 71776034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).