5-hydroxy-7-(3-oxobut-1-en-2-yloxy)adamantan-2-one

C14H18O4 — CID 141244283

IUPAC5-hydroxy-7-(3-oxobut-1-en-2-yloxy)adamantan-2-one
SMILESC=C(OC12CC3CC(O)(CC(C1)C3=O)C2)C(C)=O
InChIInChI=1S/C14H18O4/c1-8(15)9(2)18-14-5-10-3-13(17,7-14)4-11(6-14)12(10)16/h10-11,17H,2-7H2,1H3
InChIKeyAXSHIRGCGMIDAM-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.37
Rot. Bonds3

About 5-hydroxy-7-(3-oxobut-1-en-2-yloxy)adamantan-2-one

5-hydroxy-7-(3-oxobut-1-en-2-yloxy)adamantan-2-one (PubChem CID 141244283) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 5-hydroxy-7-(3-oxobut-1-en-2-yloxy)adamantan-2-one.

Molecular Properties

Compound Name5-hydroxy-7-(3-oxobut-1-en-2-yloxy)adamantan-2-one
PubChem CID141244283
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name5-hydroxy-7-(3-oxobut-1-en-2-yloxy)adamantan-2-one
SMILESC=C(OC12CC3CC(O)(CC(C1)C3=O)C2)C(C)=O
InChIInChI=1S/C14H18O4/c1-8(15)9(2)18-14-5-10-3-13(17,7-14)4-11(6-14)12(10)16/h10-11,17H,2-7H2,1H3
InChIKeyAXSHIRGCGMIDAM-UHFFFAOYSA-N
XLogP1.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-Hydroxy-4-oxo-1-adamantyl) 2-methylprop-2-enoate
CID 21954462
1-(3-Hydroxy-1-adamantyl)-2-methoxyprop-2-en-1-one
CID 123731194
(5-Hydroxy-2-oxo-1-adamantyl) 2-methylprop-2-enoate
CID 139882518
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
5-(3-Oxobut-1-en-2-yloxy)adamantan-2-one
CID 141167659
3-(3-Oxobut-1-en-2-yloxy)adamantane-1-carboxylic acid
CID 141244265
3-[(3-Hydroxy-5,7-dimethyl-1-adamantyl)oxy]but-3-en-2-one
CID 141244273
1-Hydroxy-5-(3-oxobut-1-en-2-yloxy)adamantan-2-one
CID 141244278
3-[(3,5,7-Trihydroxy-1-adamantyl)oxy]but-3-en-2-one
CID 141244284
3-[(3-Ethyl-5-hydroxy-1-adamantyl)oxy]but-3-en-2-one
CID 141455411
3-[(3,5-Dihydroxy-7-methyl-1-adamantyl)oxy]but-3-en-2-one
CID 141455412

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-7-(3-oxobut-1-en-2-yloxy)adamantan-2-one?
The IUPAC name of 5-hydroxy-7-(3-oxobut-1-en-2-yloxy)adamantan-2-one (CID 141244283) is 5-hydroxy-7-(3-oxobut-1-en-2-yloxy)adamantan-2-one.
What is the SMILES notation for 5-hydroxy-7-(3-oxobut-1-en-2-yloxy)adamantan-2-one?
The canonical SMILES for 5-hydroxy-7-(3-oxobut-1-en-2-yloxy)adamantan-2-one is C=C(OC12CC3CC(O)(CC(C1)C3=O)C2)C(C)=O.
What is the InChIKey of 5-hydroxy-7-(3-oxobut-1-en-2-yloxy)adamantan-2-one?
The InChIKey is AXSHIRGCGMIDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-8(15)9(2)18-14-5-10-3-13(17,7-14)4-11(6-14)12(10)16/h10-11,17H,2-7H2,1H3.
What are the key properties of 5-hydroxy-7-(3-oxobut-1-en-2-yloxy)adamantan-2-one?
5-hydroxy-7-(3-oxobut-1-en-2-yloxy)adamantan-2-one has a molecular weight of 250.29 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-(3-oxobut-1-en-2-yloxy)adamantan-2-one is sourced from PubChem (CID 141244283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).