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

C17H26O2 — CID 11380007

IUPAC2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26O2/c1-11(2)15(18)19-16(3,4)17-8-12-5-13(9-17)7-14(6-12)10-17/h12-14H,1,5-10H2,2-4H3
InChIKeyWLZMKZGLQVILBX-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.10
Rot. Bonds3

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

2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate (PubChem CID 11380007) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate
PubChem CID11380007
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Name2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H26O2/c1-11(2)15(18)19-16(3,4)17-8-12-5-13(9-17)7-14(6-12)10-17/h12-14H,1,5-10H2,2-4H3
InChIKeyWLZMKZGLQVILBX-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.10
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 2-methylprop-2-enoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate (CID 11380007) is 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate?
The InChIKey is WLZMKZGLQVILBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-11(2)15(18)19-16(3,4)17-8-12-5-13(9-17)7-14(6-12)10-17/h12-14H,1,5-10H2,2-4H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate?
2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate has a molecular weight of 262.39 g/mol, XLogP of 4.10, 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 2-methylprop-2-enoate is sourced from PubChem (CID 11380007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).