(2,5-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate

C10H14O3 — CID 14243114

IUPAC(2,5-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate
SMILESCC(=O)OCC1C(C)=CC(=O)C1C
InChIInChI=1S/C10H14O3/c1-6-4-10(12)7(2)9(6)5-13-8(3)11/h4,7,9H,5H2,1-3H3
InChIKeyDLEFTMURIYNOIZ-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.33
Rot. Bonds2

About (2,5-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate

(2,5-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate (PubChem CID 14243114) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (2,5-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate.

Molecular Properties

Compound Name(2,5-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate
PubChem CID14243114
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(2,5-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate
SMILESCC(=O)OCC1C(C)=CC(=O)C1C
InChIInChI=1S/C10H14O3/c1-6-4-10(12)7(2)9(6)5-13-8(3)11/h4,7,9H,5H2,1-3H3
InChIKeyDLEFTMURIYNOIZ-UHFFFAOYSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Anthecotulide
CID 11962174
Trans-eldanolide
CID 11008321
(4S)-4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dienyl]-3-methylideneoxolan-2-one
CID 12050675
4-(3,7-Dimethyl-5-oxoocta-2,6-dienyl)-3-methylideneoxolan-2-one
CID 73154518
(4R,5S)-4-Methyl-5-(3-methylbut-2-en-1-yl)dihydrofuran-2(3H)-one
CID 13367847
Ethyl 2-methyl-4-oxocyclopent-2-ene-1-carboxylate
CID 11332690
(1E,4S,10Z,13S)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
CID 117990622
(1E,4S,9Z,12S)-4-[(2Z,5Z)-octa-2,5-dienyl]-5-oxabicyclo[10.3.0]pentadeca-1,9,13-triene-6,15-dione
CID 130467621
(1E,4R,10Z,13R)-4-[(Z)-pent-2-enyl]-5-oxabicyclo[11.3.0]hexadeca-1,10,14-triene-6,16-dione
CID 130467644
Ethyl 5-oxocyclohex-3-ene-1-carboxylate
CID 15615678
trans-3,7-Dimethyl-6-octen-4-olide
CID 10931825
cis-3,7-Dimethyl-6-octen-4-olide
CID 13367846

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate?
The IUPAC name of (2,5-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate (CID 14243114) is (2,5-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate.
What is the SMILES notation for (2,5-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate?
The canonical SMILES for (2,5-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate is CC(=O)OCC1C(C)=CC(=O)C1C.
What is the InChIKey of (2,5-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate?
The InChIKey is DLEFTMURIYNOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-4-10(12)7(2)9(6)5-13-8(3)11/h4,7,9H,5H2,1-3H3.
What are the key properties of (2,5-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate?
(2,5-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate has a molecular weight of 182.22 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-4-oxocyclopent-2-en-1-yl)methyl acetate is sourced from PubChem (CID 14243114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).