[4-(3-oxoprop-1-en-2-yl)cyclohexyl]methyl 2-methylprop-2-enoate

C14H20O3 — CID 90084258

IUPAC[4-(3-oxoprop-1-en-2-yl)cyclohexyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CCC(C(=C)C=O)CC1
InChIInChI=1S/C14H20O3/c1-10(2)14(16)17-9-12-4-6-13(7-5-12)11(3)8-15/h8,12-13H,1,3-7,9H2,2H3
InChIKeyZJLUOFGHVMTLGE-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.67
Rot. Bonds5

About [4-(3-oxoprop-1-en-2-yl)cyclohexyl]methyl 2-methylprop-2-enoate

[4-(3-oxoprop-1-en-2-yl)cyclohexyl]methyl 2-methylprop-2-enoate (PubChem CID 90084258) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is [4-(3-oxoprop-1-en-2-yl)cyclohexyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(3-oxoprop-1-en-2-yl)cyclohexyl]methyl 2-methylprop-2-enoate
PubChem CID90084258
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name[4-(3-oxoprop-1-en-2-yl)cyclohexyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CCC(C(=C)C=O)CC1
InChIInChI=1S/C14H20O3/c1-10(2)14(16)17-9-12-4-6-13(7-5-12)11(3)8-15/h8,12-13H,1,3-7,9H2,2H3
InChIKeyZJLUOFGHVMTLGE-UHFFFAOYSA-N
XLogP2.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-oxoprop-1-en-2-yl)cyclohexyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-(3-oxoprop-1-en-2-yl)cyclohexyl]methyl 2-methylprop-2-enoate (CID 90084258) is [4-(3-oxoprop-1-en-2-yl)cyclohexyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-(3-oxoprop-1-en-2-yl)cyclohexyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-(3-oxoprop-1-en-2-yl)cyclohexyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CCC(C(=C)C=O)CC1.
What is the InChIKey of [4-(3-oxoprop-1-en-2-yl)cyclohexyl]methyl 2-methylprop-2-enoate?
The InChIKey is ZJLUOFGHVMTLGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(2)14(16)17-9-12-4-6-13(7-5-12)11(3)8-15/h8,12-13H,1,3-7,9H2,2H3.
What are the key properties of [4-(3-oxoprop-1-en-2-yl)cyclohexyl]methyl 2-methylprop-2-enoate?
[4-(3-oxoprop-1-en-2-yl)cyclohexyl]methyl 2-methylprop-2-enoate has a molecular weight of 236.31 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-oxoprop-1-en-2-yl)cyclohexyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 90084258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).