3-(1-adamantyl)but-2-enoic acid

C14H20O2 — CID 2802824

IUPAC3-(1-adamantyl)but-2-enoic acid
SMILESCC(=CC(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20O2/c1-9(2-13(15)16)14-6-10-3-11(7-14)5-12(4-10)8-14/h2,10-12H,3-8H2,1H3,(H,15,16)
InChIKeyWAUDIYIPJOHERP-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.23
Rot. Bonds2

About 3-(1-adamantyl)but-2-enoic acid

3-(1-adamantyl)but-2-enoic acid (PubChem CID 2802824) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-(1-adamantyl)but-2-enoic acid.

Molecular Properties

Compound Name3-(1-adamantyl)but-2-enoic acid
PubChem CID2802824
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3-(1-adamantyl)but-2-enoic acid
SMILESCC(=CC(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H20O2/c1-9(2-13(15)16)14-6-10-3-11(7-14)5-12(4-10)8-14/h2,10-12H,3-8H2,1H3,(H,15,16)
InChIKeyWAUDIYIPJOHERP-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)but-2-enoic acid?
The IUPAC name of 3-(1-adamantyl)but-2-enoic acid (CID 2802824) is 3-(1-adamantyl)but-2-enoic acid.
What is the SMILES notation for 3-(1-adamantyl)but-2-enoic acid?
The canonical SMILES for 3-(1-adamantyl)but-2-enoic acid is CC(=CC(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)but-2-enoic acid?
The InChIKey is WAUDIYIPJOHERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(2-13(15)16)14-6-10-3-11(7-14)5-12(4-10)8-14/h2,10-12H,3-8H2,1H3,(H,15,16).
What are the key properties of 3-(1-adamantyl)but-2-enoic acid?
3-(1-adamantyl)but-2-enoic acid has a molecular weight of 220.31 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)but-2-enoic acid is sourced from PubChem (CID 2802824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).