(2-methyl-2-adamantyl) (E)-but-2-enoate

C15H22O2 — CID 174598833

IUPAC(2-methyl-2-adamantyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H22O2/c1-3-4-14(16)17-15(2)12-6-10-5-11(8-12)9-13(15)7-10/h3-4,10-13H,5-9H2,1-2H3/b4-3+
InChIKeyMWGNUQIEGQCDOQ-ONEGZZNKSA-N
MW234.34 g/mol
LogP3.32
Rot. Bonds2

About (2-methyl-2-adamantyl) (E)-but-2-enoate

(2-methyl-2-adamantyl) (E)-but-2-enoate (PubChem CID 174598833) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) (E)-but-2-enoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) (E)-but-2-enoate
PubChem CID174598833
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2-methyl-2-adamantyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H22O2/c1-3-4-14(16)17-15(2)12-6-10-5-11(8-12)9-13(15)7-10/h3-4,10-13H,5-9H2,1-2H3/b4-3+
InChIKeyMWGNUQIEGQCDOQ-ONEGZZNKSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.32
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-methyl-2-adamantyl) (E)-but-2-enoate?
The IUPAC name of (2-methyl-2-adamantyl) (E)-but-2-enoate (CID 174598833) is (2-methyl-2-adamantyl) (E)-but-2-enoate.
What is the SMILES notation for (2-methyl-2-adamantyl) (E)-but-2-enoate?
The canonical SMILES for (2-methyl-2-adamantyl) (E)-but-2-enoate is C/C=C/C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) (E)-but-2-enoate?
The InChIKey is MWGNUQIEGQCDOQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H22O2/c1-3-4-14(16)17-15(2)12-6-10-5-11(8-12)9-13(15)7-10/h3-4,10-13H,5-9H2,1-2H3/b4-3+.
What are the key properties of (2-methyl-2-adamantyl) (E)-but-2-enoate?
(2-methyl-2-adamantyl) (E)-but-2-enoate has a molecular weight of 234.34 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) (E)-but-2-enoate is sourced from PubChem (CID 174598833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).