4-[2-(1-adamantyl)ethenoxy]-4-oxobutanoic acid

C16H22O4 — CID 139900291

IUPAC4-[2-(1-adamantyl)ethenoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC=CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22O4/c17-14(18)1-2-15(19)20-4-3-16-8-11-5-12(9-16)7-13(6-11)10-16/h3-4,11-13H,1-2,5-10H2,(H,17,18)
InChIKeyVCIFBYNEJINIDO-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.12
Rot. Bonds5

About 4-[2-(1-adamantyl)ethenoxy]-4-oxobutanoic acid

4-[2-(1-adamantyl)ethenoxy]-4-oxobutanoic acid (PubChem CID 139900291) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[2-(1-adamantyl)ethenoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(1-adamantyl)ethenoxy]-4-oxobutanoic acid
PubChem CID139900291
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name4-[2-(1-adamantyl)ethenoxy]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)OC=CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H22O4/c17-14(18)1-2-15(19)20-4-3-16-8-11-5-12(9-16)7-13(6-11)10-16/h3-4,11-13H,1-2,5-10H2,(H,17,18)
InChIKeyVCIFBYNEJINIDO-UHFFFAOYSA-N
XLogP3.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-adamantyl)ethenoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(1-adamantyl)ethenoxy]-4-oxobutanoic acid (CID 139900291) is 4-[2-(1-adamantyl)ethenoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(1-adamantyl)ethenoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(1-adamantyl)ethenoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OC=CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-[2-(1-adamantyl)ethenoxy]-4-oxobutanoic acid?
The InChIKey is VCIFBYNEJINIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c17-14(18)1-2-15(19)20-4-3-16-8-11-5-12(9-16)7-13(6-11)10-16/h3-4,11-13H,1-2,5-10H2,(H,17,18).
What are the key properties of 4-[2-(1-adamantyl)ethenoxy]-4-oxobutanoic acid?
4-[2-(1-adamantyl)ethenoxy]-4-oxobutanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-adamantyl)ethenoxy]-4-oxobutanoic acid is sourced from PubChem (CID 139900291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).