methyl 2-(1-adamantylmethyl)prop-2-enoate

C15H22O2 — CID 54253467

IUPACmethyl 2-(1-adamantylmethyl)prop-2-enoate
SMILESC=C(CC12CC3CC(CC(C3)C1)C2)C(=O)OC
InChIInChI=1S/C15H22O2/c1-10(14(16)17-2)6-15-7-11-3-12(8-15)5-13(4-11)9-15/h11-13H,1,3-9H2,2H3
InChIKeyQYJQRTJUINOMCE-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.32
Rot. Bonds3

About methyl 2-(1-adamantylmethyl)prop-2-enoate

methyl 2-(1-adamantylmethyl)prop-2-enoate (PubChem CID 54253467) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is methyl 2-(1-adamantylmethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-(1-adamantylmethyl)prop-2-enoate
PubChem CID54253467
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Namemethyl 2-(1-adamantylmethyl)prop-2-enoate
SMILESC=C(CC12CC3CC(CC(C3)C1)C2)C(=O)OC
InChIInChI=1S/C15H22O2/c1-10(14(16)17-2)6-15-7-11-3-12(8-15)5-13(4-11)9-15/h11-13H,1,3-9H2,2H3
InChIKeyQYJQRTJUINOMCE-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 methyl 2-(1-adamantylmethyl)prop-2-enoate?
The IUPAC name of methyl 2-(1-adamantylmethyl)prop-2-enoate (CID 54253467) is methyl 2-(1-adamantylmethyl)prop-2-enoate.
What is the SMILES notation for methyl 2-(1-adamantylmethyl)prop-2-enoate?
The canonical SMILES for methyl 2-(1-adamantylmethyl)prop-2-enoate is C=C(CC12CC3CC(CC(C3)C1)C2)C(=O)OC.
What is the InChIKey of methyl 2-(1-adamantylmethyl)prop-2-enoate?
The InChIKey is QYJQRTJUINOMCE-UHFFFAOYSA-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/h11-13H,1,3-9H2,2H3.
What are the key properties of methyl 2-(1-adamantylmethyl)prop-2-enoate?
methyl 2-(1-adamantylmethyl)prop-2-enoate has a molecular weight of 234.34 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-adamantylmethyl)prop-2-enoate is sourced from PubChem (CID 54253467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).