5-(3-oxobut-1-en-2-yloxy)adamantan-2-one

C14H18O3 — CID 141167659

IUPAC5-(3-oxobut-1-en-2-yloxy)adamantan-2-one
SMILESC=C(OC12CC3CC(C1)C(=O)C(C3)C2)C(C)=O
InChIInChI=1S/C14H18O3/c1-8(15)9(2)17-14-5-10-3-11(6-14)13(16)12(4-10)7-14/h10-12H,2-7H2,1H3
InChIKeyPTDFQAHSYXIXNS-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.25
Rot. Bonds3

About 5-(3-oxobut-1-en-2-yloxy)adamantan-2-one

5-(3-oxobut-1-en-2-yloxy)adamantan-2-one (PubChem CID 141167659) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 5-(3-oxobut-1-en-2-yloxy)adamantan-2-one.

Molecular Properties

Compound Name5-(3-oxobut-1-en-2-yloxy)adamantan-2-one
PubChem CID141167659
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name5-(3-oxobut-1-en-2-yloxy)adamantan-2-one
SMILESC=C(OC12CC3CC(C1)C(=O)C(C3)C2)C(C)=O
InChIInChI=1S/C14H18O3/c1-8(15)9(2)17-14-5-10-3-11(6-14)13(16)12(4-10)7-14/h10-12H,2-7H2,1H3
InChIKeyPTDFQAHSYXIXNS-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.25
H-Bond Donors ≤ 50
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-(1-Adamantyl)-2-ethoxyprop-2-en-1-one
CID 12128577
1-Ethoxy-4-(oxomethylidene)adamantan-2-one
CID 22463597
3-(1-Adamantyloxy)but-3-en-2-one
CID 71776034
1-(3-Hydroxy-1-adamantyl)-2-methoxyprop-2-en-1-one
CID 123731194
3-(3-Oxobut-1-en-2-yloxy)adamantane-1-carboxylic acid
CID 141244265
1-Hydroxy-5-(3-oxobut-1-en-2-yloxy)adamantan-2-one
CID 141244278
5-Hydroxy-7-(3-oxobut-1-en-2-yloxy)adamantan-2-one
CID 141244283
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
3-(3-Oxobut-1-en-2-yloxy)adamantane-1-carbonyl chloride
CID 141470777
5-(1-Adamantyl)-2-ethoxypent-1-en-3-one
CID 162741081
3-Oxobut-1-en-2-yl adamantane-1-carboxylate
CID 163211245

Frequently Asked Questions

What is the IUPAC name of 5-(3-oxobut-1-en-2-yloxy)adamantan-2-one?
The IUPAC name of 5-(3-oxobut-1-en-2-yloxy)adamantan-2-one (CID 141167659) is 5-(3-oxobut-1-en-2-yloxy)adamantan-2-one.
What is the SMILES notation for 5-(3-oxobut-1-en-2-yloxy)adamantan-2-one?
The canonical SMILES for 5-(3-oxobut-1-en-2-yloxy)adamantan-2-one is C=C(OC12CC3CC(C1)C(=O)C(C3)C2)C(C)=O.
What is the InChIKey of 5-(3-oxobut-1-en-2-yloxy)adamantan-2-one?
The InChIKey is PTDFQAHSYXIXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-8(15)9(2)17-14-5-10-3-11(6-14)13(16)12(4-10)7-14/h10-12H,2-7H2,1H3.
What are the key properties of 5-(3-oxobut-1-en-2-yloxy)adamantan-2-one?
5-(3-oxobut-1-en-2-yloxy)adamantan-2-one has a molecular weight of 234.29 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-oxobut-1-en-2-yloxy)adamantan-2-one is sourced from PubChem (CID 141167659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).