methyl 2-(4-methoxy-4-methylcyclohexylidene)acetate

C11H18O3 — CID 66742062

IUPACmethyl 2-(4-methoxy-4-methylcyclohexylidene)acetate
SMILESCOC(=O)C=C1CCC(C)(OC)CC1
InChIInChI=1S/C11H18O3/c1-11(14-3)6-4-9(5-7-11)8-10(12)13-2/h8H,4-7H2,1-3H3/b9-8-
InChIKeyNAUGPYUARJYPLW-HJWRWDBZSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds2

About methyl 2-(4-methoxy-4-methylcyclohexylidene)acetate

methyl 2-(4-methoxy-4-methylcyclohexylidene)acetate (PubChem CID 66742062) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 2-(4-methoxy-4-methylcyclohexylidene)acetate.

Molecular Properties

Compound Namemethyl 2-(4-methoxy-4-methylcyclohexylidene)acetate
PubChem CID66742062
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 2-(4-methoxy-4-methylcyclohexylidene)acetate
SMILESCOC(=O)C=C1CCC(C)(OC)CC1
InChIInChI=1S/C11H18O3/c1-11(14-3)6-4-9(5-7-11)8-10(12)13-2/h8H,4-7H2,1-3H3/b9-8-
InChIKeyNAUGPYUARJYPLW-HJWRWDBZSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-methoxy-4-methylcyclohexylidene)acetate?
The IUPAC name of methyl 2-(4-methoxy-4-methylcyclohexylidene)acetate (CID 66742062) is methyl 2-(4-methoxy-4-methylcyclohexylidene)acetate.
What is the SMILES notation for methyl 2-(4-methoxy-4-methylcyclohexylidene)acetate?
The canonical SMILES for methyl 2-(4-methoxy-4-methylcyclohexylidene)acetate is COC(=O)C=C1CCC(C)(OC)CC1.
What is the InChIKey of methyl 2-(4-methoxy-4-methylcyclohexylidene)acetate?
The InChIKey is NAUGPYUARJYPLW-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H18O3/c1-11(14-3)6-4-9(5-7-11)8-10(12)13-2/h8H,4-7H2,1-3H3/b9-8-.
What are the key properties of methyl 2-(4-methoxy-4-methylcyclohexylidene)acetate?
methyl 2-(4-methoxy-4-methylcyclohexylidene)acetate has a molecular weight of 198.26 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methoxy-4-methylcyclohexylidene)acetate is sourced from PubChem (CID 66742062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).