[1-(2-methylprop-2-enoyl)cyclohexyl] acetate

C12H18O3 — CID 121014276

IUPAC[1-(2-methylprop-2-enoyl)cyclohexyl] acetate
SMILESC=C(C)C(=O)C1(OC(C)=O)CCCCC1
InChIInChI=1S/C12H18O3/c1-9(2)11(14)12(15-10(3)13)7-5-4-6-8-12/h1,4-8H2,2-3H3
InChIKeyYETHZYGBDLDRDA-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.40
Rot. Bonds3

About [1-(2-methylprop-2-enoyl)cyclohexyl] acetate

[1-(2-methylprop-2-enoyl)cyclohexyl] acetate (PubChem CID 121014276) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [1-(2-methylprop-2-enoyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[1-(2-methylprop-2-enoyl)cyclohexyl] acetate
PubChem CID121014276
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[1-(2-methylprop-2-enoyl)cyclohexyl] acetate
SMILESC=C(C)C(=O)C1(OC(C)=O)CCCCC1
InChIInChI=1S/C12H18O3/c1-9(2)11(14)12(15-10(3)13)7-5-4-6-8-12/h1,4-8H2,2-3H3
InChIKeyYETHZYGBDLDRDA-UHFFFAOYSA-N
XLogP2.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.40
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 [1-(2-methylprop-2-enoyl)cyclohexyl] acetate?
The IUPAC name of [1-(2-methylprop-2-enoyl)cyclohexyl] acetate (CID 121014276) is [1-(2-methylprop-2-enoyl)cyclohexyl] acetate.
What is the SMILES notation for [1-(2-methylprop-2-enoyl)cyclohexyl] acetate?
The canonical SMILES for [1-(2-methylprop-2-enoyl)cyclohexyl] acetate is C=C(C)C(=O)C1(OC(C)=O)CCCCC1.
What is the InChIKey of [1-(2-methylprop-2-enoyl)cyclohexyl] acetate?
The InChIKey is YETHZYGBDLDRDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-9(2)11(14)12(15-10(3)13)7-5-4-6-8-12/h1,4-8H2,2-3H3.
What are the key properties of [1-(2-methylprop-2-enoyl)cyclohexyl] acetate?
[1-(2-methylprop-2-enoyl)cyclohexyl] acetate has a molecular weight of 210.27 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylprop-2-enoyl)cyclohexyl] acetate is sourced from PubChem (CID 121014276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).