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

C9H12O3 — CID 22768572

IUPAC(5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate
SMILESCC(=O)OC1C=CC(=O)C1(C)C
InChIInChI=1S/C9H12O3/c1-6(10)12-8-5-4-7(11)9(8,2)3/h4-5,8H,1-3H3
InChIKeyWKBYVINTAUMOEO-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds1

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

(5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate (PubChem CID 22768572) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is (5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate.

Molecular Properties

Compound Name(5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate
PubChem CID22768572
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name(5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate
SMILESCC(=O)OC1C=CC(=O)C1(C)C
InChIInChI=1S/C9H12O3/c1-6(10)12-8-5-4-7(11)9(8,2)3/h4-5,8H,1-3H3
InChIKeyWKBYVINTAUMOEO-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-oxocyclopenten-1-yl)methyl (E)-but-2-enoate
CID 10397387
Asteriscunolide A
CID 13919624
(4Z,7E,10S)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919626
(4E,7E,10S)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919627
4-Oxocyclopent-2-en-1-yl acetate
CID 343117
(4Z,7E)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 21725258
(4E,7E)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 13919623
Asteriscunolide B
CID 13919625
(4Z,7Z,10R)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 38362320
Ethyl 1-methyl-2-oxocyclopent-3-ene-1-carboxylate
CID 274454
(4R)-4-(Acetyloxy)-2-cyclopenten-1-one
CID 9877391
5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
CID 44511055

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate?
The IUPAC name of (5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate (CID 22768572) is (5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate.
What is the SMILES notation for (5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate?
The canonical SMILES for (5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate is CC(=O)OC1C=CC(=O)C1(C)C.
What is the InChIKey of (5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate?
The InChIKey is WKBYVINTAUMOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6(10)12-8-5-4-7(11)9(8,2)3/h4-5,8H,1-3H3.
What are the key properties of (5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate?
(5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate has a molecular weight of 168.19 g/mol, XLogP of 1.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethyl-4-oxocyclopent-2-en-1-yl) acetate is sourced from PubChem (CID 22768572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).