methyl 2-(3-methoxy-5-methyl-4-methylidenecyclohexylidene)acetate

C12H18O3 — CID 90930737

IUPACmethyl 2-(3-methoxy-5-methyl-4-methylidenecyclohexylidene)acetate
SMILESC=C1C(C)CC(=CC(=O)OC)CC1OC
InChIInChI=1S/C12H18O3/c1-8-5-10(7-12(13)15-4)6-11(14-3)9(8)2/h7-8,11H,2,5-6H2,1,3-4H3
InChIKeyGYNJQDCRAKBNOW-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.09
Rot. Bonds2

About methyl 2-(3-methoxy-5-methyl-4-methylidenecyclohexylidene)acetate

methyl 2-(3-methoxy-5-methyl-4-methylidenecyclohexylidene)acetate (PubChem CID 90930737) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 2-(3-methoxy-5-methyl-4-methylidenecyclohexylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(3-methoxy-5-methyl-4-methylidenecyclohexylidene)acetate
PubChem CID90930737
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 2-(3-methoxy-5-methyl-4-methylidenecyclohexylidene)acetate
SMILESC=C1C(C)CC(=CC(=O)OC)CC1OC
InChIInChI=1S/C12H18O3/c1-8-5-10(7-12(13)15-4)6-11(14-3)9(8)2/h7-8,11H,2,5-6H2,1,3-4H3
InChIKeyGYNJQDCRAKBNOW-UHFFFAOYSA-N
XLogP2.09
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(3-methoxy-5-methyl-4-methylidenecyclohexylidene)acetate?
The IUPAC name of methyl 2-(3-methoxy-5-methyl-4-methylidenecyclohexylidene)acetate (CID 90930737) is methyl 2-(3-methoxy-5-methyl-4-methylidenecyclohexylidene)acetate.
What is the SMILES notation for methyl 2-(3-methoxy-5-methyl-4-methylidenecyclohexylidene)acetate?
The canonical SMILES for methyl 2-(3-methoxy-5-methyl-4-methylidenecyclohexylidene)acetate is C=C1C(C)CC(=CC(=O)OC)CC1OC.
What is the InChIKey of methyl 2-(3-methoxy-5-methyl-4-methylidenecyclohexylidene)acetate?
The InChIKey is GYNJQDCRAKBNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-8-5-10(7-12(13)15-4)6-11(14-3)9(8)2/h7-8,11H,2,5-6H2,1,3-4H3.
What are the key properties of methyl 2-(3-methoxy-5-methyl-4-methylidenecyclohexylidene)acetate?
methyl 2-(3-methoxy-5-methyl-4-methylidenecyclohexylidene)acetate has a molecular weight of 210.27 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-methoxy-5-methyl-4-methylidenecyclohexylidene)acetate is sourced from PubChem (CID 90930737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).