(6-oxocyclohexen-1-yl)methyl 2-methylprop-2-enoate

C11H14O3 — CID 69461746

IUPAC(6-oxocyclohexen-1-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1=CCCCC1=O
InChIInChI=1S/C11H14O3/c1-8(2)11(13)14-7-9-5-3-4-6-10(9)12/h5H,1,3-4,6-7H2,2H3
InChIKeyZZFMQCRRACNAEJ-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.79
Rot. Bonds3

About (6-oxocyclohexen-1-yl)methyl 2-methylprop-2-enoate

(6-oxocyclohexen-1-yl)methyl 2-methylprop-2-enoate (PubChem CID 69461746) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (6-oxocyclohexen-1-yl)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(6-oxocyclohexen-1-yl)methyl 2-methylprop-2-enoate
PubChem CID69461746
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(6-oxocyclohexen-1-yl)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1=CCCCC1=O
InChIInChI=1S/C11H14O3/c1-8(2)11(13)14-7-9-5-3-4-6-10(9)12/h5H,1,3-4,6-7H2,2H3
InChIKeyZZFMQCRRACNAEJ-UHFFFAOYSA-N
XLogP1.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.79
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 (6-oxocyclohexen-1-yl)methyl 2-methylprop-2-enoate?
The IUPAC name of (6-oxocyclohexen-1-yl)methyl 2-methylprop-2-enoate (CID 69461746) is (6-oxocyclohexen-1-yl)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (6-oxocyclohexen-1-yl)methyl 2-methylprop-2-enoate?
The canonical SMILES for (6-oxocyclohexen-1-yl)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1=CCCCC1=O.
What is the InChIKey of (6-oxocyclohexen-1-yl)methyl 2-methylprop-2-enoate?
The InChIKey is ZZFMQCRRACNAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-8(2)11(13)14-7-9-5-3-4-6-10(9)12/h5H,1,3-4,6-7H2,2H3.
What are the key properties of (6-oxocyclohexen-1-yl)methyl 2-methylprop-2-enoate?
(6-oxocyclohexen-1-yl)methyl 2-methylprop-2-enoate has a molecular weight of 194.23 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxocyclohexen-1-yl)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 69461746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).