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

C10H14O3 — CID 10997663

IUPACmethyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetate
SMILESCOC(=O)CC1CC(C)=C(C)C1=O
InChIInChI=1S/C10H14O3/c1-6-4-8(5-9(11)13-3)10(12)7(6)2/h8H,4-5H2,1-3H3
InChIKeyXDOXTPDNZMSQKL-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.47
Rot. Bonds2

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

methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetate (PubChem CID 10997663) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetate
PubChem CID10997663
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetate
SMILESCOC(=O)CC1CC(C)=C(C)C1=O
InChIInChI=1S/C10H14O3/c1-6-4-8(5-9(11)13-3)10(12)7(6)2/h8H,4-5H2,1-3H3
InChIKeyXDOXTPDNZMSQKL-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetate?
The IUPAC name of methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetate (CID 10997663) is methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetate.
What is the SMILES notation for methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetate?
The canonical SMILES for methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetate is COC(=O)CC1CC(C)=C(C)C1=O.
What is the InChIKey of methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetate?
The InChIKey is XDOXTPDNZMSQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-6-4-8(5-9(11)13-3)10(12)7(6)2/h8H,4-5H2,1-3H3.
What are the key properties of methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetate?
methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)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 methyl 2-(3,4-dimethyl-2-oxocyclopent-3-en-1-yl)acetate is sourced from PubChem (CID 10997663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).