propan-2-yl 2-(1-adamantyl)prop-2-enoate

C16H24O2 — CID 23504426

IUPACpropan-2-yl 2-(1-adamantyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24O2/c1-10(2)18-15(17)11(3)16-7-12-4-13(8-16)6-14(5-12)9-16/h10,12-14H,3-9H2,1-2H3
InChIKeyQVUCFKUADFQOFH-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.71
Rot. Bonds3

About propan-2-yl 2-(1-adamantyl)prop-2-enoate

propan-2-yl 2-(1-adamantyl)prop-2-enoate (PubChem CID 23504426) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is propan-2-yl 2-(1-adamantyl)prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 2-(1-adamantyl)prop-2-enoate
PubChem CID23504426
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Namepropan-2-yl 2-(1-adamantyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24O2/c1-10(2)18-15(17)11(3)16-7-12-4-13(8-16)6-14(5-12)9-16/h10,12-14H,3-9H2,1-2H3
InChIKeyQVUCFKUADFQOFH-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-(1-adamantyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(1-adamantyl)prop-2-enoate?
The IUPAC name of propan-2-yl 2-(1-adamantyl)prop-2-enoate (CID 23504426) is propan-2-yl 2-(1-adamantyl)prop-2-enoate.
What is the SMILES notation for propan-2-yl 2-(1-adamantyl)prop-2-enoate?
The canonical SMILES for propan-2-yl 2-(1-adamantyl)prop-2-enoate is C=C(C(=O)OC(C)C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of propan-2-yl 2-(1-adamantyl)prop-2-enoate?
The InChIKey is QVUCFKUADFQOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-10(2)18-15(17)11(3)16-7-12-4-13(8-16)6-14(5-12)9-16/h10,12-14H,3-9H2,1-2H3.
What are the key properties of propan-2-yl 2-(1-adamantyl)prop-2-enoate?
propan-2-yl 2-(1-adamantyl)prop-2-enoate has a molecular weight of 248.37 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(1-adamantyl)prop-2-enoate is sourced from PubChem (CID 23504426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).