2-adamantyl 3-methylbut-2-enoate

C15H22O2 — CID 558117

IUPAC2-adamantyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H22O2/c1-9(2)3-14(16)17-15-12-5-10-4-11(7-12)8-13(15)6-10/h3,10-13,15H,4-8H2,1-2H3
InChIKeyLMSPDAIXUVNYEO-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.32
Rot. Bonds2

About 2-adamantyl 3-methylbut-2-enoate

2-adamantyl 3-methylbut-2-enoate (PubChem CID 558117) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-adamantyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name2-adamantyl 3-methylbut-2-enoate
PubChem CID558117
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name2-adamantyl 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C15H22O2/c1-9(2)3-14(16)17-15-12-5-10-4-11(7-12)8-13(15)6-10/h3,10-13,15H,4-8H2,1-2H3
InChIKeyLMSPDAIXUVNYEO-UHFFFAOYSA-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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Related Compounds

2-adamantyl 2-methylprop-2-enoate
CID 12039948
2-adamantyl carbonochloridate
CID 10878537
(5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate
CID 130312887
[2-(3-methylbut-2-enoyloxy)cyclopentyl] 3-methylbut-2-enoate
CID 24960116
4-O-(2-adamantyl) 1-O-butyl (E)-but-2-enedioate
CID 91714787
bis(2-adamantyl) butanedioate
CID 91715078
(3-methylcyclopentyl) 3-methylbut-2-enoate
CID 131176939
[(3R)-oxolan-3-yl] 3-methylbut-2-enoate
CID 130831266
2-bicyclo[1.1.1]pentanyl acetate
CID 23270357
2-adamantyl 2,2-dichloroacetate
CID 584187
[(1R,2S,6S,7S,8R,9R)-8-hydroxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] 3-methylbut-2-enoate
CID 154793140
[2,4,6-trihydroxy-3-(3-methylbutanoyloxy)-5-(3-methylbut-2-enoyloxy)cyclohexyl] 3-methylbutanoate
CID 162985905

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 3-methylbut-2-enoate?
The IUPAC name of 2-adamantyl 3-methylbut-2-enoate (CID 558117) is 2-adamantyl 3-methylbut-2-enoate.
What is the SMILES notation for 2-adamantyl 3-methylbut-2-enoate?
The canonical SMILES for 2-adamantyl 3-methylbut-2-enoate is CC(C)=CC(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl 3-methylbut-2-enoate?
The InChIKey is LMSPDAIXUVNYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-9(2)3-14(16)17-15-12-5-10-4-11(7-12)8-13(15)6-10/h3,10-13,15H,4-8H2,1-2H3.
What are the key properties of 2-adamantyl 3-methylbut-2-enoate?
2-adamantyl 3-methylbut-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-adamantyl 3-methylbut-2-enoate is sourced from PubChem (CID 558117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).