3-(1-adamantyl)pentan-3-yl prop-2-enoate

C18H28O2 — CID 22650076

IUPAC3-(1-adamantyl)pentan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)(CC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28O2/c1-4-16(19)20-18(5-2,6-3)17-10-13-7-14(11-17)9-15(8-13)12-17/h4,13-15H,1,5-12H2,2-3H3
InChIKeyQKAFZINJTWGZDD-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.49
Rot. Bonds5

About 3-(1-adamantyl)pentan-3-yl prop-2-enoate

3-(1-adamantyl)pentan-3-yl prop-2-enoate (PubChem CID 22650076) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 3-(1-adamantyl)pentan-3-yl prop-2-enoate.

Molecular Properties

Compound Name3-(1-adamantyl)pentan-3-yl prop-2-enoate
PubChem CID22650076
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name3-(1-adamantyl)pentan-3-yl prop-2-enoate
SMILESC=CC(=O)OC(CC)(CC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28O2/c1-4-16(19)20-18(5-2,6-3)17-10-13-7-14(11-17)9-15(8-13)12-17/h4,13-15H,1,5-12H2,2-3H3
InChIKeyQKAFZINJTWGZDD-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1-adamantyl)pentan-3-yl 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 3-(1-adamantyl)pentan-3-yl prop-2-enoate?
The IUPAC name of 3-(1-adamantyl)pentan-3-yl prop-2-enoate (CID 22650076) is 3-(1-adamantyl)pentan-3-yl prop-2-enoate.
What is the SMILES notation for 3-(1-adamantyl)pentan-3-yl prop-2-enoate?
The canonical SMILES for 3-(1-adamantyl)pentan-3-yl prop-2-enoate is C=CC(=O)OC(CC)(CC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)pentan-3-yl prop-2-enoate?
The InChIKey is QKAFZINJTWGZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-4-16(19)20-18(5-2,6-3)17-10-13-7-14(11-17)9-15(8-13)12-17/h4,13-15H,1,5-12H2,2-3H3.
What are the key properties of 3-(1-adamantyl)pentan-3-yl prop-2-enoate?
3-(1-adamantyl)pentan-3-yl prop-2-enoate has a molecular weight of 276.42 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)pentan-3-yl prop-2-enoate is sourced from PubChem (CID 22650076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).