(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl) acetate

C10H14O3 — CID 86093663

IUPAC(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl) acetate
SMILESCC(=O)OC1(C)CC(C)=C(C)C1=O
InChIInChI=1S/C10H14O3/c1-6-5-10(4,13-8(3)11)9(12)7(6)2/h5H2,1-4H3
InChIKeyABUBUSBIVFOTCM-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.62
Rot. Bonds1

About (1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl) acetate

(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl) acetate (PubChem CID 86093663) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl) acetate.

Molecular Properties

Compound Name(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl) acetate
PubChem CID86093663
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl) acetate
SMILESCC(=O)OC1(C)CC(C)=C(C)C1=O
InChIInChI=1S/C10H14O3/c1-6-5-10(4,13-8(3)11)9(12)7(6)2/h5H2,1-4H3
InChIKeyABUBUSBIVFOTCM-UHFFFAOYSA-N
XLogP1.62
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-Dimethyl-2-oxocyclopent-3-en-1-yl) acetate
CID 85837162
(2,2,3,4-Tetramethyl-5-oxocyclopent-3-en-1-yl) acetate
CID 17959049
(1,3-Dimethyl-2-oxocyclohex-3-en-1-yl) acetate
CID 145395489
(1-Acetyl-3,4-dimethylcyclohex-3-en-1-yl) acetate
CID 155474352
(1,4-Dimethyl-2-oxocyclopent-3-en-1-yl) acetate
CID 11469298
5-Methoxy-2,3,4,5-tetramethylcyclopent-2-en-1-one
CID 14437942
(1-Ethenyl-2,3,4-trimethyl-5-oxocyclopent-3-en-1-yl) acetate
CID 14643756
(1-Ethenyl-3,4-dimethyl-2-oxocyclopent-3-en-1-yl) acetate
CID 14643762
1,4-Dimethyl-2-oxocyclohex-3-en-1-yl acetate
CID 71346693
(1-Ethyl-4-methyl-2-oxocyclopent-3-en-1-yl) acetate
CID 85875889
(1,2,3,4-Tetramethyl-5-oxocyclopent-3-en-1-yl) acetate
CID 85875896
(1-Ethyl-4-methyl-2-oxocyclohex-3-en-1-yl) acetate
CID 86093655

Frequently Asked Questions

What is the IUPAC name of (1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl) acetate?
The IUPAC name of (1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl) acetate (CID 86093663) is (1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl) acetate.
What is the SMILES notation for (1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl) acetate?
The canonical SMILES for (1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl) acetate is CC(=O)OC1(C)CC(C)=C(C)C1=O.
What is the InChIKey of (1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl) acetate?
The InChIKey is ABUBUSBIVFOTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-5-10(4,13-8(3)11)9(12)7(6)2/h5H2,1-4H3.
What are the key properties of (1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl) acetate?
(1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl) acetate has a molecular weight of 182.22 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3,4-trimethyl-2-oxocyclopent-3-en-1-yl) acetate is sourced from PubChem (CID 86093663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).