methyl 3-cyclohexyl-2-methylbut-2-enoate

C12H20O2 — CID 174418851

IUPACmethyl 3-cyclohexyl-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=C(C)C1CCCCC1
InChIInChI=1S/C12H20O2/c1-9(10(2)12(13)14-3)11-7-5-4-6-8-11/h11H,4-8H2,1-3H3
InChIKeyBADWDDMNHUQWNM-UHFFFAOYSA-N
MW196.29 g/mol
LogP3.08
Rot. Bonds2

About methyl 3-cyclohexyl-2-methylbut-2-enoate

methyl 3-cyclohexyl-2-methylbut-2-enoate (PubChem CID 174418851) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is methyl 3-cyclohexyl-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 3-cyclohexyl-2-methylbut-2-enoate
PubChem CID174418851
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Namemethyl 3-cyclohexyl-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=C(C)C1CCCCC1
InChIInChI=1S/C12H20O2/c1-9(10(2)12(13)14-3)11-7-5-4-6-8-11/h11H,4-8H2,1-3H3
InChIKeyBADWDDMNHUQWNM-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 53.08
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 3-cyclohexyl-2-methylbut-2-enoate?
The IUPAC name of methyl 3-cyclohexyl-2-methylbut-2-enoate (CID 174418851) is methyl 3-cyclohexyl-2-methylbut-2-enoate.
What is the SMILES notation for methyl 3-cyclohexyl-2-methylbut-2-enoate?
The canonical SMILES for methyl 3-cyclohexyl-2-methylbut-2-enoate is COC(=O)C(C)=C(C)C1CCCCC1.
What is the InChIKey of methyl 3-cyclohexyl-2-methylbut-2-enoate?
The InChIKey is BADWDDMNHUQWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(10(2)12(13)14-3)11-7-5-4-6-8-11/h11H,4-8H2,1-3H3.
What are the key properties of methyl 3-cyclohexyl-2-methylbut-2-enoate?
methyl 3-cyclohexyl-2-methylbut-2-enoate has a molecular weight of 196.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclohexyl-2-methylbut-2-enoate is sourced from PubChem (CID 174418851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).