2-(3,5-dimethyl-1-adamantyl)propan-2-yl prop-2-enoate

C18H28O2 — CID 22228789

IUPAC2-(3,5-dimethyl-1-adamantyl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H28O2/c1-6-14(19)20-15(2,3)18-9-13-7-16(4,11-18)10-17(5,8-13)12-18/h6,13H,1,7-12H2,2-5H3
InChIKeyDGMWMEWIMVCDOZ-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.49
Rot. Bonds3

About 2-(3,5-dimethyl-1-adamantyl)propan-2-yl prop-2-enoate

2-(3,5-dimethyl-1-adamantyl)propan-2-yl prop-2-enoate (PubChem CID 22228789) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-adamantyl)propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-adamantyl)propan-2-yl prop-2-enoate
PubChem CID22228789
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name2-(3,5-dimethyl-1-adamantyl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C18H28O2/c1-6-14(19)20-15(2,3)18-9-13-7-16(4,11-18)10-17(5,8-13)12-18/h6,13H,1,7-12H2,2-5H3
InChIKeyDGMWMEWIMVCDOZ-UHFFFAOYSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-adamantyl)propan-2-yl prop-2-enoate?
The IUPAC name of 2-(3,5-dimethyl-1-adamantyl)propan-2-yl prop-2-enoate (CID 22228789) is 2-(3,5-dimethyl-1-adamantyl)propan-2-yl prop-2-enoate.
What is the SMILES notation for 2-(3,5-dimethyl-1-adamantyl)propan-2-yl prop-2-enoate?
The canonical SMILES for 2-(3,5-dimethyl-1-adamantyl)propan-2-yl prop-2-enoate is C=CC(=O)OC(C)(C)C12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 2-(3,5-dimethyl-1-adamantyl)propan-2-yl prop-2-enoate?
The InChIKey is DGMWMEWIMVCDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-6-14(19)20-15(2,3)18-9-13-7-16(4,11-18)10-17(5,8-13)12-18/h6,13H,1,7-12H2,2-5H3.
What are the key properties of 2-(3,5-dimethyl-1-adamantyl)propan-2-yl prop-2-enoate?
2-(3,5-dimethyl-1-adamantyl)propan-2-yl prop-2-enoate has a molecular weight of 276.42 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-adamantyl)propan-2-yl prop-2-enoate is sourced from PubChem (CID 22228789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).