methyl 2-(2-acetylcyclohex-2-en-1-yl)acetate

C11H16O3 — CID 101166728

IUPACmethyl 2-(2-acetylcyclohex-2-en-1-yl)acetate
SMILESCOC(=O)CC1CCCC=C1C(C)=O
InChIInChI=1S/C11H16O3/c1-8(12)10-6-4-3-5-9(10)7-11(13)14-2/h6,9H,3-5,7H2,1-2H3
InChIKeyYYBKFYYAQMPJEV-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.87
Rot. Bonds3

About methyl 2-(2-acetylcyclohex-2-en-1-yl)acetate

methyl 2-(2-acetylcyclohex-2-en-1-yl)acetate (PubChem CID 101166728) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 2-(2-acetylcyclohex-2-en-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-acetylcyclohex-2-en-1-yl)acetate
PubChem CID101166728
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Namemethyl 2-(2-acetylcyclohex-2-en-1-yl)acetate
SMILESCOC(=O)CC1CCCC=C1C(C)=O
InChIInChI=1S/C11H16O3/c1-8(12)10-6-4-3-5-9(10)7-11(13)14-2/h6,9H,3-5,7H2,1-2H3
InChIKeyYYBKFYYAQMPJEV-UHFFFAOYSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetylcyclohex-2-en-1-yl)acetate?
The IUPAC name of methyl 2-(2-acetylcyclohex-2-en-1-yl)acetate (CID 101166728) is methyl 2-(2-acetylcyclohex-2-en-1-yl)acetate.
What is the SMILES notation for methyl 2-(2-acetylcyclohex-2-en-1-yl)acetate?
The canonical SMILES for methyl 2-(2-acetylcyclohex-2-en-1-yl)acetate is COC(=O)CC1CCCC=C1C(C)=O.
What is the InChIKey of methyl 2-(2-acetylcyclohex-2-en-1-yl)acetate?
The InChIKey is YYBKFYYAQMPJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8(12)10-6-4-3-5-9(10)7-11(13)14-2/h6,9H,3-5,7H2,1-2H3.
What are the key properties of methyl 2-(2-acetylcyclohex-2-en-1-yl)acetate?
methyl 2-(2-acetylcyclohex-2-en-1-yl)acetate has a molecular weight of 196.25 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetylcyclohex-2-en-1-yl)acetate is sourced from PubChem (CID 101166728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).