(3,3-dimethyl-5-methylidene-6-oxocyclohexen-1-yl) acetate

C11H14O3 — CID 18320212

IUPAC(3,3-dimethyl-5-methylidene-6-oxocyclohexen-1-yl) acetate
SMILESC=C1CC(C)(C)C=C(OC(C)=O)C1=O
InChIInChI=1S/C11H14O3/c1-7-5-11(3,4)6-9(10(7)13)14-8(2)12/h6H,1,5H2,2-4H3
InChIKeyZRLFDUJMFAFBJT-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.99
Rot. Bonds1

About (3,3-dimethyl-5-methylidene-6-oxocyclohexen-1-yl) acetate

(3,3-dimethyl-5-methylidene-6-oxocyclohexen-1-yl) acetate (PubChem CID 18320212) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is (3,3-dimethyl-5-methylidene-6-oxocyclohexen-1-yl) acetate.

Molecular Properties

Compound Name(3,3-dimethyl-5-methylidene-6-oxocyclohexen-1-yl) acetate
PubChem CID18320212
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name(3,3-dimethyl-5-methylidene-6-oxocyclohexen-1-yl) acetate
SMILESC=C1CC(C)(C)C=C(OC(C)=O)C1=O
InChIInChI=1S/C11H14O3/c1-7-5-11(3,4)6-9(10(7)13)14-8(2)12/h6H,1,5H2,2-4H3
InChIKeyZRLFDUJMFAFBJT-UHFFFAOYSA-N
XLogP1.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.99
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 (3,3-dimethyl-5-methylidene-6-oxocyclohexen-1-yl) acetate?
The IUPAC name of (3,3-dimethyl-5-methylidene-6-oxocyclohexen-1-yl) acetate (CID 18320212) is (3,3-dimethyl-5-methylidene-6-oxocyclohexen-1-yl) acetate.
What is the SMILES notation for (3,3-dimethyl-5-methylidene-6-oxocyclohexen-1-yl) acetate?
The canonical SMILES for (3,3-dimethyl-5-methylidene-6-oxocyclohexen-1-yl) acetate is C=C1CC(C)(C)C=C(OC(C)=O)C1=O.
What is the InChIKey of (3,3-dimethyl-5-methylidene-6-oxocyclohexen-1-yl) acetate?
The InChIKey is ZRLFDUJMFAFBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-7-5-11(3,4)6-9(10(7)13)14-8(2)12/h6H,1,5H2,2-4H3.
What are the key properties of (3,3-dimethyl-5-methylidene-6-oxocyclohexen-1-yl) acetate?
(3,3-dimethyl-5-methylidene-6-oxocyclohexen-1-yl) acetate has a molecular weight of 194.23 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-5-methylidene-6-oxocyclohexen-1-yl) acetate is sourced from PubChem (CID 18320212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).