3-oxobut-1-en-2-yl adamantane-1-carboxylate

C15H20O3 — CID 163211245

IUPAC3-oxobut-1-en-2-yl adamantane-1-carboxylate
SMILESC=C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)=O
InChIInChI=1S/C15H20O3/c1-9(16)10(2)18-14(17)15-6-11-3-12(7-15)5-13(4-11)8-15/h11-13H,2-8H2,1H3
InChIKeyYNPSIKVVYYWHTR-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.85
Rot. Bonds3

About 3-oxobut-1-en-2-yl adamantane-1-carboxylate

3-oxobut-1-en-2-yl adamantane-1-carboxylate (PubChem CID 163211245) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-oxobut-1-en-2-yl adamantane-1-carboxylate.

Molecular Properties

Compound Name3-oxobut-1-en-2-yl adamantane-1-carboxylate
PubChem CID163211245
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3-oxobut-1-en-2-yl adamantane-1-carboxylate
SMILESC=C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)=O
InChIInChI=1S/C15H20O3/c1-9(16)10(2)18-14(17)15-6-11-3-12(7-15)5-13(4-11)8-15/h11-13H,2-8H2,1H3
InChIKeyYNPSIKVVYYWHTR-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.85
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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Frequently Asked Questions

What is the IUPAC name of 3-oxobut-1-en-2-yl adamantane-1-carboxylate?
The IUPAC name of 3-oxobut-1-en-2-yl adamantane-1-carboxylate (CID 163211245) is 3-oxobut-1-en-2-yl adamantane-1-carboxylate.
What is the SMILES notation for 3-oxobut-1-en-2-yl adamantane-1-carboxylate?
The canonical SMILES for 3-oxobut-1-en-2-yl adamantane-1-carboxylate is C=C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)=O.
What is the InChIKey of 3-oxobut-1-en-2-yl adamantane-1-carboxylate?
The InChIKey is YNPSIKVVYYWHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-9(16)10(2)18-14(17)15-6-11-3-12(7-15)5-13(4-11)8-15/h11-13H,2-8H2,1H3.
What are the key properties of 3-oxobut-1-en-2-yl adamantane-1-carboxylate?
3-oxobut-1-en-2-yl adamantane-1-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobut-1-en-2-yl adamantane-1-carboxylate is sourced from PubChem (CID 163211245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).