methyl 2-cyclohexylideneacetate

C9H14O2 — CID 11126470

IUPACmethyl 2-cyclohexylideneacetate
SMILESCOC(=O)C=C1CCCCC1
InChIInChI=1S/C9H14O2/c1-11-9(10)7-8-5-3-2-4-6-8/h7H,2-6H2,1H3
InChIKeySSYXINHPLNNOSJ-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.05
Rot. Bonds1

About methyl 2-cyclohexylideneacetate

methyl 2-cyclohexylideneacetate (PubChem CID 11126470) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is methyl 2-cyclohexylideneacetate.

Molecular Properties

Compound Namemethyl 2-cyclohexylideneacetate
PubChem CID11126470
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Namemethyl 2-cyclohexylideneacetate
SMILESCOC(=O)C=C1CCCCC1
InChIInChI=1S/C9H14O2/c1-11-9(10)7-8-5-3-2-4-6-8/h7H,2-6H2,1H3
InChIKeySSYXINHPLNNOSJ-UHFFFAOYSA-N
XLogP2.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclohexylideneacetate?
The IUPAC name of methyl 2-cyclohexylideneacetate (CID 11126470) is methyl 2-cyclohexylideneacetate.
What is the SMILES notation for methyl 2-cyclohexylideneacetate?
The canonical SMILES for methyl 2-cyclohexylideneacetate is COC(=O)C=C1CCCCC1.
What is the InChIKey of methyl 2-cyclohexylideneacetate?
The InChIKey is SSYXINHPLNNOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-11-9(10)7-8-5-3-2-4-6-8/h7H,2-6H2,1H3.
What are the key properties of methyl 2-cyclohexylideneacetate?
methyl 2-cyclohexylideneacetate has a molecular weight of 154.21 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclohexylideneacetate is sourced from PubChem (CID 11126470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).