(4,4-dimethyl-6-oxocyclohexen-1-yl) (E)-but-2-enoate

C12H16O3 — CID 101237182

IUPAC(4,4-dimethyl-6-oxocyclohexen-1-yl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1=CCC(C)(C)CC1=O
InChIInChI=1S/C12H16O3/c1-4-5-11(14)15-10-6-7-12(2,3)8-9(10)13/h4-6H,7-8H2,1-3H3/b5-4+
InChIKeyPGULTZMHQZDDKF-SNAWJCMRSA-N
MW208.26 g/mol
LogP2.38
Rot. Bonds2

About (4,4-dimethyl-6-oxocyclohexen-1-yl) (E)-but-2-enoate

(4,4-dimethyl-6-oxocyclohexen-1-yl) (E)-but-2-enoate (PubChem CID 101237182) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (4,4-dimethyl-6-oxocyclohexen-1-yl) (E)-but-2-enoate.

Molecular Properties

Compound Name(4,4-dimethyl-6-oxocyclohexen-1-yl) (E)-but-2-enoate
PubChem CID101237182
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(4,4-dimethyl-6-oxocyclohexen-1-yl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1=CCC(C)(C)CC1=O
InChIInChI=1S/C12H16O3/c1-4-5-11(14)15-10-6-7-12(2,3)8-9(10)13/h4-6H,7-8H2,1-3H3/b5-4+
InChIKeyPGULTZMHQZDDKF-SNAWJCMRSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4,4-dimethyl-6-oxocyclohexen-1-yl) (E)-but-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 (4,4-dimethyl-6-oxocyclohexen-1-yl) (E)-but-2-enoate?
The IUPAC name of (4,4-dimethyl-6-oxocyclohexen-1-yl) (E)-but-2-enoate (CID 101237182) is (4,4-dimethyl-6-oxocyclohexen-1-yl) (E)-but-2-enoate.
What is the SMILES notation for (4,4-dimethyl-6-oxocyclohexen-1-yl) (E)-but-2-enoate?
The canonical SMILES for (4,4-dimethyl-6-oxocyclohexen-1-yl) (E)-but-2-enoate is C/C=C/C(=O)OC1=CCC(C)(C)CC1=O.
What is the InChIKey of (4,4-dimethyl-6-oxocyclohexen-1-yl) (E)-but-2-enoate?
The InChIKey is PGULTZMHQZDDKF-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16O3/c1-4-5-11(14)15-10-6-7-12(2,3)8-9(10)13/h4-6H,7-8H2,1-3H3/b5-4+.
What are the key properties of (4,4-dimethyl-6-oxocyclohexen-1-yl) (E)-but-2-enoate?
(4,4-dimethyl-6-oxocyclohexen-1-yl) (E)-but-2-enoate has a molecular weight of 208.26 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-6-oxocyclohexen-1-yl) (E)-but-2-enoate is sourced from PubChem (CID 101237182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).