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

C10H14O3 — CID 14243116

IUPAC(2,3-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate
SMILESCC(=O)OCC1CC(=O)C(C)=C1C
InChIInChI=1S/C10H14O3/c1-6-7(2)10(12)4-9(6)5-13-8(3)11/h9H,4-5H2,1-3H3
InChIKeyIIEBAMAUHQXBRZ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds2

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

(2,3-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate (PubChem CID 14243116) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2,3-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate.

Molecular Properties

Compound Name(2,3-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate
PubChem CID14243116
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(2,3-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate
SMILESCC(=O)OCC1CC(=O)C(C)=C1C
InChIInChI=1S/C10H14O3/c1-6-7(2)10(12)4-9(6)5-13-8(3)11/h9H,4-5H2,1-3H3
InChIKeyIIEBAMAUHQXBRZ-UHFFFAOYSA-N
XLogP1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-methyl-4-oxocyclopent-2-ene-1-carboxylate
CID 11332690
Ethyl 3,4-dimethylcyclopent-3-enecarboxylate
CID 53989981
Methyl 2,3-dimethyl-5-methylidene-4-oxocyclopent-2-ene-1-carboxylate
CID 10103758
[(1R,2S)-2-methyl-4-oxo-5-propan-2-ylidenecyclohexyl] acetate
CID 10856746
Methyl 2-(3,4-dimethyl-2-oxo-1-cyclopent-3-enyl)acetate
CID 10997663
Methyl 3,4-dimethyl-2-oxocyclopent-3-ene-1-carboxylate
CID 11182841
3,4-Dimethyl-4-acetoxymethylcyclopentenone
CID 13699648
Methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)propanoate
CID 101417804
(5S)-7,8-dimethyl-2-oxaspiro[4.4]non-7-ene-1,9-dione
CID 134964949
Ethyl 2-methyl-4-oxo-3-pentylcyclopent-2-ene-1-carboxylate
CID 13372544
Ethyl 2-ethyl-4-oxocyclopent-2-enecarboxylate
CID 58009992
(4R)-4-[(Z)-4-oxopent-2-en-2-yl]oxolan-2-one
CID 59074980

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate?
The IUPAC name of (2,3-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate (CID 14243116) is (2,3-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate.
What is the SMILES notation for (2,3-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate?
The canonical SMILES for (2,3-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate is CC(=O)OCC1CC(=O)C(C)=C1C.
What is the InChIKey of (2,3-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate?
The InChIKey is IIEBAMAUHQXBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-7(2)10(12)4-9(6)5-13-8(3)11/h9H,4-5H2,1-3H3.
What are the key properties of (2,3-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate?
(2,3-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate has a molecular weight of 182.22 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate is sourced from PubChem (CID 14243116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).