(2,4,4-trimethyl-6-oxocyclohexen-1-yl) 2-methylprop-2-enoate

C13H18O3 — CID 18512448

IUPAC(2,4,4-trimethyl-6-oxocyclohexen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=C(C)CC(C)(C)CC1=O
InChIInChI=1S/C13H18O3/c1-8(2)12(15)16-11-9(3)6-13(4,5)7-10(11)14/h1,6-7H2,2-5H3
InChIKeyIWCXOSWVTHGHER-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.77
Rot. Bonds2

About (2,4,4-trimethyl-6-oxocyclohexen-1-yl) 2-methylprop-2-enoate

(2,4,4-trimethyl-6-oxocyclohexen-1-yl) 2-methylprop-2-enoate (PubChem CID 18512448) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is (2,4,4-trimethyl-6-oxocyclohexen-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,4,4-trimethyl-6-oxocyclohexen-1-yl) 2-methylprop-2-enoate
PubChem CID18512448
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name(2,4,4-trimethyl-6-oxocyclohexen-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1=C(C)CC(C)(C)CC1=O
InChIInChI=1S/C13H18O3/c1-8(2)12(15)16-11-9(3)6-13(4,5)7-10(11)14/h1,6-7H2,2-5H3
InChIKeyIWCXOSWVTHGHER-UHFFFAOYSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.77
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 (2,4,4-trimethyl-6-oxocyclohexen-1-yl) 2-methylprop-2-enoate?
The IUPAC name of (2,4,4-trimethyl-6-oxocyclohexen-1-yl) 2-methylprop-2-enoate (CID 18512448) is (2,4,4-trimethyl-6-oxocyclohexen-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,4,4-trimethyl-6-oxocyclohexen-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for (2,4,4-trimethyl-6-oxocyclohexen-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1=C(C)CC(C)(C)CC1=O.
What is the InChIKey of (2,4,4-trimethyl-6-oxocyclohexen-1-yl) 2-methylprop-2-enoate?
The InChIKey is IWCXOSWVTHGHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-8(2)12(15)16-11-9(3)6-13(4,5)7-10(11)14/h1,6-7H2,2-5H3.
What are the key properties of (2,4,4-trimethyl-6-oxocyclohexen-1-yl) 2-methylprop-2-enoate?
(2,4,4-trimethyl-6-oxocyclohexen-1-yl) 2-methylprop-2-enoate has a molecular weight of 222.28 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,4-trimethyl-6-oxocyclohexen-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 18512448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).