methyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate

C11H16O3 — CID 10420206

IUPACmethyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate
SMILESC=C(CC1CCCCC1=O)C(=O)OC
InChIInChI=1S/C11H16O3/c1-8(11(13)14-2)7-9-5-3-4-6-10(9)12/h9H,1,3-7H2,2H3
InChIKeyYGEVKRHCYNXRIP-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds3

About methyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate

methyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate (PubChem CID 10420206) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate
PubChem CID10420206
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate
SMILESC=C(CC1CCCCC1=O)C(=O)OC
InChIInChI=1S/C11H16O3/c1-8(11(13)14-2)7-9-5-3-4-6-10(9)12/h9H,1,3-7H2,2H3
InChIKeyYGEVKRHCYNXRIP-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate?
The IUPAC name of methyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate (CID 10420206) is methyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate is C=C(CC1CCCCC1=O)C(=O)OC.
What is the InChIKey of methyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate?
The InChIKey is YGEVKRHCYNXRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8(11(13)14-2)7-9-5-3-4-6-10(9)12/h9H,1,3-7H2,2H3.
What are the key properties of methyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate?
methyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-oxocyclohexyl)methyl]prop-2-enoate is sourced from PubChem (CID 10420206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).