(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) acetate

C12H16O3 — CID 121008237

IUPAC(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) acetate
SMILESC=C(C)C1CC(=O)C(C)=C(OC(C)=O)C1
InChIInChI=1S/C12H16O3/c1-7(2)10-5-11(14)8(3)12(6-10)15-9(4)13/h10H,1,5-6H2,2-4H3
InChIKeySVHLPMBVCVAWPE-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.38
Rot. Bonds2

About (2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) acetate

(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) acetate (PubChem CID 121008237) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) acetate.

Molecular Properties

Compound Name(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) acetate
PubChem CID121008237
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) acetate
SMILESC=C(C)C1CC(=O)C(C)=C(OC(C)=O)C1
InChIInChI=1S/C12H16O3/c1-7(2)10-5-11(14)8(3)12(6-10)15-9(4)13/h10H,1,5-6H2,2-4H3
InChIKeySVHLPMBVCVAWPE-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) acetate?
The IUPAC name of (2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) acetate (CID 121008237) is (2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) acetate.
What is the SMILES notation for (2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) acetate?
The canonical SMILES for (2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) acetate is C=C(C)C1CC(=O)C(C)=C(OC(C)=O)C1.
What is the InChIKey of (2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) acetate?
The InChIKey is SVHLPMBVCVAWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-7(2)10-5-11(14)8(3)12(6-10)15-9(4)13/h10H,1,5-6H2,2-4H3.
What are the key properties of (2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) acetate?
(2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) acetate 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 (2-methyl-3-oxo-5-prop-1-en-2-ylcyclohexen-1-yl) acetate is sourced from PubChem (CID 121008237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).