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

C16H24O2 — CID 11253685

IUPAC2-(1-adamantyl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24O2/c1-4-14(17)18-15(2,3)16-8-11-5-12(9-16)7-13(6-11)10-16/h4,11-13H,1,5-10H2,2-3H3
InChIKeyLRNVAYLPTLYWSI-UHFFFAOYSA-N
MW248.37 g/mol
LogP3.71
Rot. Bonds3

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

2-(1-adamantyl)propan-2-yl prop-2-enoate (PubChem CID 11253685) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl prop-2-enoate
PubChem CID11253685
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-(1-adamantyl)propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H24O2/c1-4-14(17)18-15(2,3)16-8-11-5-12(9-16)7-13(6-11)10-16/h4,11-13H,1,5-10H2,2-3H3
InChIKeyLRNVAYLPTLYWSI-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl prop-2-enoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl prop-2-enoate (CID 11253685) is 2-(1-adamantyl)propan-2-yl prop-2-enoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl prop-2-enoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl prop-2-enoate is C=CC(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl prop-2-enoate?
The InChIKey is LRNVAYLPTLYWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-14(17)18-15(2,3)16-8-11-5-12(9-16)7-13(6-11)10-16/h4,11-13H,1,5-10H2,2-3H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl prop-2-enoate?
2-(1-adamantyl)propan-2-yl 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 2-(1-adamantyl)propan-2-yl prop-2-enoate is sourced from PubChem (CID 11253685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).