3-(3-oxobut-1-en-2-yloxy)adamantane-1-carboxylic acid

C15H20O4 — CID 141244265

IUPAC3-(3-oxobut-1-en-2-yloxy)adamantane-1-carboxylic acid
SMILESC=C(OC12CC3CC(C1)CC(C(=O)O)(C3)C2)C(C)=O
InChIInChI=1S/C15H20O4/c1-9(16)10(2)19-15-6-11-3-12(7-15)5-14(4-11,8-15)13(17)18/h11-12H,2-8H2,1H3,(H,17,18)
InChIKeyIFDULJAWAJSSLC-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.53
Rot. Bonds4

About 3-(3-oxobut-1-en-2-yloxy)adamantane-1-carboxylic acid

3-(3-oxobut-1-en-2-yloxy)adamantane-1-carboxylic acid (PubChem CID 141244265) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-(3-oxobut-1-en-2-yloxy)adamantane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-oxobut-1-en-2-yloxy)adamantane-1-carboxylic acid
PubChem CID141244265
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name3-(3-oxobut-1-en-2-yloxy)adamantane-1-carboxylic acid
SMILESC=C(OC12CC3CC(C1)CC(C(=O)O)(C3)C2)C(C)=O
InChIInChI=1S/C15H20O4/c1-9(16)10(2)19-15-6-11-3-12(7-15)5-14(4-11,8-15)13(17)18/h11-12H,2-8H2,1H3,(H,17,18)
InChIKeyIFDULJAWAJSSLC-UHFFFAOYSA-N
XLogP2.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
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

3-(3-Methyl-2-methylidenebutanoyl)oxyadamantane-1-carboxylic acid
CID 68237091
1-(3-Hydroxy-1-adamantyl)-2-methoxyprop-2-en-1-one
CID 123731194
5-(3-Oxobut-1-en-2-yloxy)adamantan-2-one
CID 141167659
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
1-(3-Oxobut-1-en-2-yloxy)propan-2-yl 3-hydroxyadamantane-1-carboxylate
CID 141455961
3-Oxobut-1-en-2-yl adamantane-1-carboxylate
CID 163211245

Frequently Asked Questions

What is the IUPAC name of 3-(3-oxobut-1-en-2-yloxy)adamantane-1-carboxylic acid?
The IUPAC name of 3-(3-oxobut-1-en-2-yloxy)adamantane-1-carboxylic acid (CID 141244265) is 3-(3-oxobut-1-en-2-yloxy)adamantane-1-carboxylic acid.
What is the SMILES notation for 3-(3-oxobut-1-en-2-yloxy)adamantane-1-carboxylic acid?
The canonical SMILES for 3-(3-oxobut-1-en-2-yloxy)adamantane-1-carboxylic acid is C=C(OC12CC3CC(C1)CC(C(=O)O)(C3)C2)C(C)=O.
What is the InChIKey of 3-(3-oxobut-1-en-2-yloxy)adamantane-1-carboxylic acid?
The InChIKey is IFDULJAWAJSSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-9(16)10(2)19-15-6-11-3-12(7-15)5-14(4-11,8-15)13(17)18/h11-12H,2-8H2,1H3,(H,17,18).
What are the key properties of 3-(3-oxobut-1-en-2-yloxy)adamantane-1-carboxylic acid?
3-(3-oxobut-1-en-2-yloxy)adamantane-1-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxobut-1-en-2-yloxy)adamantane-1-carboxylic acid is sourced from PubChem (CID 141244265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).