[2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate

C13H20O3 — CID 68781991

IUPAC[2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)C1(C)CCCCC1
InChIInChI=1S/C13H20O3/c1-10(2)12(15)16-9-11(14)13(3)7-5-4-6-8-13/h1,4-9H2,2-3H3
InChIKeyYUYZGXIVHHPCFM-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.65
Rot. Bonds4

About [2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate

[2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate (PubChem CID 68781991) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is [2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate
PubChem CID68781991
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name[2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)C1(C)CCCCC1
InChIInChI=1S/C13H20O3/c1-10(2)12(15)16-9-11(14)13(3)7-5-4-6-8-13/h1,4-9H2,2-3H3
InChIKeyYUYZGXIVHHPCFM-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate (CID 68781991) is [2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)C1(C)CCCCC1.
What is the InChIKey of [2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate?
The InChIKey is YUYZGXIVHHPCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-10(2)12(15)16-9-11(14)13(3)7-5-4-6-8-13/h1,4-9H2,2-3H3.
What are the key properties of [2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate?
[2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate has a molecular weight of 224.30 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylcyclohexyl)-2-oxoethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 68781991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).