ethyl 2-(1-adamantyl)-3-oxoprop-2-enoate

C15H20O3 — CID 15656365

IUPACethyl 2-(1-adamantyl)-3-oxoprop-2-enoate
SMILESCCOC(=O)C(=C=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20O3/c1-2-18-14(17)13(9-16)15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,2-8H2,1H3
InChIKeyIJWMGRPOARHFEQ-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.52
Rot. Bonds3

About ethyl 2-(1-adamantyl)-3-oxoprop-2-enoate

ethyl 2-(1-adamantyl)-3-oxoprop-2-enoate (PubChem CID 15656365) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl 2-(1-adamantyl)-3-oxoprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-(1-adamantyl)-3-oxoprop-2-enoate
PubChem CID15656365
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl 2-(1-adamantyl)-3-oxoprop-2-enoate
SMILESCCOC(=O)C(=C=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H20O3/c1-2-18-14(17)13(9-16)15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,2-8H2,1H3
InChIKeyIJWMGRPOARHFEQ-UHFFFAOYSA-N
XLogP2.52
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(1-adamantyl)-2-methyl-2H-furan-5-one
CID 506552
Ethyl 2-(1-adamantylmethyl)prop-2-enoate
CID 10966862
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CID 129773564
Ethyl 2-(2-adamantylmethyl)prop-2-enoate
CID 122513711
Methyl 2-[3-(trifluoromethyl)-1-adamantyl]prop-2-enoate
CID 175603287
Methyl 2-[3,5-bis(trifluoromethyl)-1-adamantyl]prop-2-enoate
CID 176031958
Ethyl 4-(1-adamantyl)-2-methylidenebutanoate
CID 162407090
Propan-2-yl 2-(1-adamantyl)prop-2-enoate
CID 23504426
3-Methylbut-2-enyl 2-(1-adamantyl)acetate
CID 53816824
Methyl 2-(1-adamantylmethyl)prop-2-enoate
CID 54253467
4-(2-Methylprop-2-enoyloxy)butyl 3-methyladamantane-1-carboxylate
CID 59157316
Ethyl 2-(2-adamantyl)prop-2-enoate
CID 66912559

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-adamantyl)-3-oxoprop-2-enoate?
The IUPAC name of ethyl 2-(1-adamantyl)-3-oxoprop-2-enoate (CID 15656365) is ethyl 2-(1-adamantyl)-3-oxoprop-2-enoate.
What is the SMILES notation for ethyl 2-(1-adamantyl)-3-oxoprop-2-enoate?
The canonical SMILES for ethyl 2-(1-adamantyl)-3-oxoprop-2-enoate is CCOC(=O)C(=C=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 2-(1-adamantyl)-3-oxoprop-2-enoate?
The InChIKey is IJWMGRPOARHFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-18-14(17)13(9-16)15-6-10-3-11(7-15)5-12(4-10)8-15/h10-12H,2-8H2,1H3.
What are the key properties of ethyl 2-(1-adamantyl)-3-oxoprop-2-enoate?
ethyl 2-(1-adamantyl)-3-oxoprop-2-enoate has a molecular weight of 248.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-adamantyl)-3-oxoprop-2-enoate is sourced from PubChem (CID 15656365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).