methyl 2-(6-acetyloxycyclohexen-1-yl)acetate

C11H16O4 — CID 12648748

IUPACmethyl 2-(6-acetyloxycyclohexen-1-yl)acetate
SMILESCOC(=O)CC1=CCCCC1OC(C)=O
InChIInChI=1S/C11H16O4/c1-8(12)15-10-6-4-3-5-9(10)7-11(13)14-2/h5,10H,3-4,6-7H2,1-2H3
InChIKeyMYNBJGXNULIGFC-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.59
Rot. Bonds3

About methyl 2-(6-acetyloxycyclohexen-1-yl)acetate

methyl 2-(6-acetyloxycyclohexen-1-yl)acetate (PubChem CID 12648748) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is methyl 2-(6-acetyloxycyclohexen-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(6-acetyloxycyclohexen-1-yl)acetate
PubChem CID12648748
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namemethyl 2-(6-acetyloxycyclohexen-1-yl)acetate
SMILESCOC(=O)CC1=CCCCC1OC(C)=O
InChIInChI=1S/C11H16O4/c1-8(12)15-10-6-4-3-5-9(10)7-11(13)14-2/h5,10H,3-4,6-7H2,1-2H3
InChIKeyMYNBJGXNULIGFC-UHFFFAOYSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-acetyloxycyclohexen-1-yl)acetate?
The IUPAC name of methyl 2-(6-acetyloxycyclohexen-1-yl)acetate (CID 12648748) is methyl 2-(6-acetyloxycyclohexen-1-yl)acetate.
What is the SMILES notation for methyl 2-(6-acetyloxycyclohexen-1-yl)acetate?
The canonical SMILES for methyl 2-(6-acetyloxycyclohexen-1-yl)acetate is COC(=O)CC1=CCCCC1OC(C)=O.
What is the InChIKey of methyl 2-(6-acetyloxycyclohexen-1-yl)acetate?
The InChIKey is MYNBJGXNULIGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(12)15-10-6-4-3-5-9(10)7-11(13)14-2/h5,10H,3-4,6-7H2,1-2H3.
What are the key properties of methyl 2-(6-acetyloxycyclohexen-1-yl)acetate?
methyl 2-(6-acetyloxycyclohexen-1-yl)acetate has a molecular weight of 212.24 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-acetyloxycyclohexen-1-yl)acetate is sourced from PubChem (CID 12648748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).