2-(1-adamantyl)prop-2-enoic acid

C13H18O2 — CID 19360663

IUPAC2-(1-adamantyl)prop-2-enoic acid
SMILESC=C(C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18O2/c1-8(12(14)15)13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,1-7H2,(H,14,15)
InChIKeyUXQAOGRHMQEQSK-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.84
Rot. Bonds2

About 2-(1-adamantyl)prop-2-enoic acid

2-(1-adamantyl)prop-2-enoic acid (PubChem CID 19360663) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-(1-adamantyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(1-adamantyl)prop-2-enoic acid
PubChem CID19360663
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name2-(1-adamantyl)prop-2-enoic acid
SMILESC=C(C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C13H18O2/c1-8(12(14)15)13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,1-7H2,(H,14,15)
InChIKeyUXQAOGRHMQEQSK-UHFFFAOYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.84
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 2-(1-adamantyl)prop-2-enoic acid?
The IUPAC name of 2-(1-adamantyl)prop-2-enoic acid (CID 19360663) is 2-(1-adamantyl)prop-2-enoic acid.
What is the SMILES notation for 2-(1-adamantyl)prop-2-enoic acid?
The canonical SMILES for 2-(1-adamantyl)prop-2-enoic acid is C=C(C(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)prop-2-enoic acid?
The InChIKey is UXQAOGRHMQEQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-8(12(14)15)13-5-9-2-10(6-13)4-11(3-9)7-13/h9-11H,1-7H2,(H,14,15).
What are the key properties of 2-(1-adamantyl)prop-2-enoic acid?
2-(1-adamantyl)prop-2-enoic acid has a molecular weight of 206.28 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)prop-2-enoic acid is sourced from PubChem (CID 19360663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).