2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate

C12H18O3 — CID 538920

IUPAC2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CC=C(C)C(=O)C1
InChIInChI=1S/C12H18O3/c1-8-5-6-10(7-11(8)14)12(3,4)15-9(2)13/h5,10H,6-7H2,1-4H3
InChIKeyFTCAQUBXEGKQTD-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.25
Rot. Bonds2

About 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate

2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate (PubChem CID 538920) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate.

Molecular Properties

Compound Name2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate
PubChem CID538920
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)C1CC=C(C)C(=O)C1
InChIInChI=1S/C12H18O3/c1-8-5-6-10(7-11(8)14)12(3,4)15-9(2)13/h5,10H,6-7H2,1-4H3
InChIKeyFTCAQUBXEGKQTD-UHFFFAOYSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate?
The IUPAC name of 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate (CID 538920) is 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate.
What is the SMILES notation for 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate?
The canonical SMILES for 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate is CC(=O)OC(C)(C)C1CC=C(C)C(=O)C1.
What is the InChIKey of 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate?
The InChIKey is FTCAQUBXEGKQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-5-6-10(7-11(8)14)12(3,4)15-9(2)13/h5,10H,6-7H2,1-4H3.
What are the key properties of 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate?
2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate has a molecular weight of 210.27 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-5-oxocyclohex-3-en-1-yl)propan-2-yl acetate is sourced from PubChem (CID 538920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).