methyl 2-(2-prop-1-en-2-ylcyclohexylidene)acetate

C12H18O2 — CID 71335111

IUPACmethyl 2-(2-prop-1-en-2-ylcyclohexylidene)acetate
SMILESC=C(C)C1CCCCC1=CC(=O)OC
InChIInChI=1S/C12H18O2/c1-9(2)11-7-5-4-6-10(11)8-12(13)14-3/h8,11H,1,4-7H2,2-3H3
InChIKeyRPLOOQNGLQOLPF-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds2

About methyl 2-(2-prop-1-en-2-ylcyclohexylidene)acetate

methyl 2-(2-prop-1-en-2-ylcyclohexylidene)acetate (PubChem CID 71335111) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl 2-(2-prop-1-en-2-ylcyclohexylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(2-prop-1-en-2-ylcyclohexylidene)acetate
PubChem CID71335111
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl 2-(2-prop-1-en-2-ylcyclohexylidene)acetate
SMILESC=C(C)C1CCCCC1=CC(=O)OC
InChIInChI=1S/C12H18O2/c1-9(2)11-7-5-4-6-10(11)8-12(13)14-3/h8,11H,1,4-7H2,2-3H3
InChIKeyRPLOOQNGLQOLPF-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-prop-1-en-2-ylcyclohexylidene)acetate?
The IUPAC name of methyl 2-(2-prop-1-en-2-ylcyclohexylidene)acetate (CID 71335111) is methyl 2-(2-prop-1-en-2-ylcyclohexylidene)acetate.
What is the SMILES notation for methyl 2-(2-prop-1-en-2-ylcyclohexylidene)acetate?
The canonical SMILES for methyl 2-(2-prop-1-en-2-ylcyclohexylidene)acetate is C=C(C)C1CCCCC1=CC(=O)OC.
What is the InChIKey of methyl 2-(2-prop-1-en-2-ylcyclohexylidene)acetate?
The InChIKey is RPLOOQNGLQOLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-9(2)11-7-5-4-6-10(11)8-12(13)14-3/h8,11H,1,4-7H2,2-3H3.
What are the key properties of methyl 2-(2-prop-1-en-2-ylcyclohexylidene)acetate?
methyl 2-(2-prop-1-en-2-ylcyclohexylidene)acetate has a molecular weight of 194.27 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-prop-1-en-2-ylcyclohexylidene)acetate is sourced from PubChem (CID 71335111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).