methyl 2-(cyclohexen-1-yl)-2-methoxyacetate

C10H16O3 — CID 139703401

IUPACmethyl 2-(cyclohexen-1-yl)-2-methoxyacetate
SMILESCOC(=O)C(OC)C1=CCCCC1
InChIInChI=1S/C10H16O3/c1-12-9(10(11)13-2)8-6-4-3-5-7-8/h6,9H,3-5,7H2,1-2H3
InChIKeyDGTUELXEPJLHPI-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.67
Rot. Bonds3

About methyl 2-(cyclohexen-1-yl)-2-methoxyacetate

methyl 2-(cyclohexen-1-yl)-2-methoxyacetate (PubChem CID 139703401) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is methyl 2-(cyclohexen-1-yl)-2-methoxyacetate.

Molecular Properties

Compound Namemethyl 2-(cyclohexen-1-yl)-2-methoxyacetate
PubChem CID139703401
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Namemethyl 2-(cyclohexen-1-yl)-2-methoxyacetate
SMILESCOC(=O)C(OC)C1=CCCCC1
InChIInChI=1S/C10H16O3/c1-12-9(10(11)13-2)8-6-4-3-5-7-8/h6,9H,3-5,7H2,1-2H3
InChIKeyDGTUELXEPJLHPI-UHFFFAOYSA-N
XLogP1.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(cyclohexen-1-yl)-2-methoxyacetate?
The IUPAC name of methyl 2-(cyclohexen-1-yl)-2-methoxyacetate (CID 139703401) is methyl 2-(cyclohexen-1-yl)-2-methoxyacetate.
What is the SMILES notation for methyl 2-(cyclohexen-1-yl)-2-methoxyacetate?
The canonical SMILES for methyl 2-(cyclohexen-1-yl)-2-methoxyacetate is COC(=O)C(OC)C1=CCCCC1.
What is the InChIKey of methyl 2-(cyclohexen-1-yl)-2-methoxyacetate?
The InChIKey is DGTUELXEPJLHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-12-9(10(11)13-2)8-6-4-3-5-7-8/h6,9H,3-5,7H2,1-2H3.
What are the key properties of methyl 2-(cyclohexen-1-yl)-2-methoxyacetate?
methyl 2-(cyclohexen-1-yl)-2-methoxyacetate has a molecular weight of 184.24 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclohexen-1-yl)-2-methoxyacetate is sourced from PubChem (CID 139703401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).