methyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate

C15H22O2 — CID 57482899

IUPACmethyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22O2/c1-10(14(16)17-2)6-15-7-11-3-12(8-15)5-13(4-11)9-15/h6,11-13H,3-5,7-9H2,1-2H3/b10-6+
InChIKeyMUIUXJYMXVWVBN-UXBLZVDNSA-N
MW234.34 g/mol
LogP3.32
Rot. Bonds2

About methyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate

methyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate (PubChem CID 57482899) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is methyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate
PubChem CID57482899
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Namemethyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H22O2/c1-10(14(16)17-2)6-15-7-11-3-12(8-15)5-13(4-11)9-15/h6,11-13H,3-5,7-9H2,1-2H3/b10-6+
InChIKeyMUIUXJYMXVWVBN-UXBLZVDNSA-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

3-(1-adamantyl)-2-methylprop-2-eneperoxoic acid
CID 87360864
3-(1-adamantyl)-2-methylprop-2-enoyl fluoride
CID 173012408
phenyl 3-(1-adamantyl)-2-methylprop-2-enoate
CID 175100118
methyl 3-cyano-5-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]adamantane-1-carboxylate
CID 140644663
3-(3-hydroxy-1-adamantyl)-2-methylprop-2-enoate
CID 131731369
methyl 2-(adamantane-1-carbonylamino)prop-2-enoate
CID 101073434
methyl (E)-3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylprop-2-enoate
CID 140644648
1-adamantyl 2,4-dimethylpent-2-enoate
CID 68531098
[(E)-3-(1-bicyclo[2.2.1]heptanyl)-2-methylprop-2-enoyl]peroxycarbonyl 2-methylprop-2-enoate
CID 140514232
3-(1-adamantyl)-2-(fluoromethyl)prop-2-enoic acid
CID 66725708
methyl 3-chloro-2-methylprop-2-enoate
CID 54075272
methyl (E)-3-chloro-2-methylprop-2-enoate
CID 12586999

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate (CID 57482899) is methyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate is COC(=O)/C(C)=C/C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate?
The InChIKey is MUIUXJYMXVWVBN-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(14(16)17-2)6-15-7-11-3-12(8-15)5-13(4-11)9-15/h6,11-13H,3-5,7-9H2,1-2H3/b10-6+.
What are the key properties of methyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate?
methyl (E)-3-(1-adamantyl)-2-methylprop-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 methyl (E)-3-(1-adamantyl)-2-methylprop-2-enoate is sourced from PubChem (CID 57482899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).