2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl acetate

C12H18O3 — CID 91749975

IUPAC2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl acetate
SMILESCC(=O)OCC(C)[C@@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C12H18O3/c1-8-4-5-11(6-12(8)14)9(2)7-15-10(3)13/h4,9,11H,5-7H2,1-3H3/t9?,11-/m1/s1
InChIKeyPCFLUBMQGSCZOX-HCCKASOXSA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds3

About 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl acetate

2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl acetate (PubChem CID 91749975) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl acetate.

Molecular Properties

Compound Name2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl acetate
PubChem CID91749975
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl acetate
SMILESCC(=O)OCC(C)[C@@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C12H18O3/c1-8-4-5-11(6-12(8)14)9(2)7-15-10(3)13/h4,9,11H,5-7H2,1-3H3/t9?,11-/m1/s1
InChIKeyPCFLUBMQGSCZOX-HCCKASOXSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl acetate?
The IUPAC name of 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl acetate (CID 91749975) is 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl acetate.
What is the SMILES notation for 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl acetate?
The canonical SMILES for 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl acetate is CC(=O)OCC(C)[C@@H]1CC=C(C)C(=O)C1.
What is the InChIKey of 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl acetate?
The InChIKey is PCFLUBMQGSCZOX-HCCKASOXSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-4-5-11(6-12(8)14)9(2)7-15-10(3)13/h4,9,11H,5-7H2,1-3H3/t9?,11-/m1/s1.
What are the key properties of 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl acetate?
2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl acetate has a molecular weight of 210.27 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-4-methyl-5-oxocyclohex-3-en-1-yl]propyl acetate is sourced from PubChem (CID 91749975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).