(E)-3-(2,2-dimethyl-1-adamantyl)-2-methylprop-2-enoate

C16H23O2- — CID 23198232

IUPAC(E)-3-(2,2-dimethyl-1-adamantyl)-2-methylprop-2-enoate
SMILESC/C(=C\C12CC3CC(CC(C3)C1(C)C)C2)C(=O)[O-]
InChIInChI=1S/C16H24O2/c1-10(14(17)18)7-16-8-11-4-12(9-16)6-13(5-11)15(16,2)3/h7,11-13H,4-6,8-9H2,1-3H3,(H,17,18)/p-1/b10-7+
InChIKeyDLWSNSLJOVFGNZ-JXMROGBWSA-M
MW247.36 g/mol
LogP2.54
Rot. Bonds2

About (E)-3-(2,2-dimethyl-1-adamantyl)-2-methylprop-2-enoate

(E)-3-(2,2-dimethyl-1-adamantyl)-2-methylprop-2-enoate (PubChem CID 23198232) has the molecular formula C16H23O2- and a molecular weight of 247.36 g/mol. Its IUPAC name is (E)-3-(2,2-dimethyl-1-adamantyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Name(E)-3-(2,2-dimethyl-1-adamantyl)-2-methylprop-2-enoate
PubChem CID23198232
Molecular FormulaC16H23O2-
Molecular Weight247.36 g/mol
Exact Mass247.17
IUPAC Name(E)-3-(2,2-dimethyl-1-adamantyl)-2-methylprop-2-enoate
SMILESC/C(=C\C12CC3CC(CC(C3)C1(C)C)C2)C(=O)[O-]
InChIInChI=1S/C16H24O2/c1-10(14(17)18)7-16-8-11-4-12(9-16)6-13(5-11)15(16,2)3/h7,11-13H,4-6,8-9H2,1-3H3,(H,17,18)/p-1/b10-7+
InChIKeyDLWSNSLJOVFGNZ-JXMROGBWSA-M
XLogP2.54
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 52.54
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 (E)-3-(2,2-dimethyl-1-adamantyl)-2-methylprop-2-enoate?
The IUPAC name of (E)-3-(2,2-dimethyl-1-adamantyl)-2-methylprop-2-enoate (CID 23198232) is (E)-3-(2,2-dimethyl-1-adamantyl)-2-methylprop-2-enoate.
What is the SMILES notation for (E)-3-(2,2-dimethyl-1-adamantyl)-2-methylprop-2-enoate?
The canonical SMILES for (E)-3-(2,2-dimethyl-1-adamantyl)-2-methylprop-2-enoate is C/C(=C\C12CC3CC(CC(C3)C1(C)C)C2)C(=O)[O-].
What is the InChIKey of (E)-3-(2,2-dimethyl-1-adamantyl)-2-methylprop-2-enoate?
The InChIKey is DLWSNSLJOVFGNZ-JXMROGBWSA-M. The full InChI is InChI=1S/C16H24O2/c1-10(14(17)18)7-16-8-11-4-12(9-16)6-13(5-11)15(16,2)3/h7,11-13H,4-6,8-9H2,1-3H3,(H,17,18)/p-1/b10-7+.
What are the key properties of (E)-3-(2,2-dimethyl-1-adamantyl)-2-methylprop-2-enoate?
(E)-3-(2,2-dimethyl-1-adamantyl)-2-methylprop-2-enoate has a molecular weight of 247.36 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,2-dimethyl-1-adamantyl)-2-methylprop-2-enoate is sourced from PubChem (CID 23198232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).