methyl 2-[4-(methoxymethyl)cyclohexylidene]acetate

C11H18O3 — CID 13460372

IUPACmethyl 2-[4-(methoxymethyl)cyclohexylidene]acetate
SMILESCOCC1CCC(=CC(=O)OC)CC1
InChIInChI=1S/C11H18O3/c1-13-8-10-5-3-9(4-6-10)7-11(12)14-2/h7,10H,3-6,8H2,1-2H3/b9-7-
InChIKeyIKLPHIQMFZMFDZ-CLFYSBASSA-N
MW198.26 g/mol
LogP1.92
Rot. Bonds3

About methyl 2-[4-(methoxymethyl)cyclohexylidene]acetate

methyl 2-[4-(methoxymethyl)cyclohexylidene]acetate (PubChem CID 13460372) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is methyl 2-[4-(methoxymethyl)cyclohexylidene]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(methoxymethyl)cyclohexylidene]acetate
PubChem CID13460372
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namemethyl 2-[4-(methoxymethyl)cyclohexylidene]acetate
SMILESCOCC1CCC(=CC(=O)OC)CC1
InChIInChI=1S/C11H18O3/c1-13-8-10-5-3-9(4-6-10)7-11(12)14-2/h7,10H,3-6,8H2,1-2H3/b9-7-
InChIKeyIKLPHIQMFZMFDZ-CLFYSBASSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.92
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-(methoxymethyl)cyclohexylidene]acetate?
The IUPAC name of methyl 2-[4-(methoxymethyl)cyclohexylidene]acetate (CID 13460372) is methyl 2-[4-(methoxymethyl)cyclohexylidene]acetate.
What is the SMILES notation for methyl 2-[4-(methoxymethyl)cyclohexylidene]acetate?
The canonical SMILES for methyl 2-[4-(methoxymethyl)cyclohexylidene]acetate is COCC1CCC(=CC(=O)OC)CC1.
What is the InChIKey of methyl 2-[4-(methoxymethyl)cyclohexylidene]acetate?
The InChIKey is IKLPHIQMFZMFDZ-CLFYSBASSA-N. The full InChI is InChI=1S/C11H18O3/c1-13-8-10-5-3-9(4-6-10)7-11(12)14-2/h7,10H,3-6,8H2,1-2H3/b9-7-.
What are the key properties of methyl 2-[4-(methoxymethyl)cyclohexylidene]acetate?
methyl 2-[4-(methoxymethyl)cyclohexylidene]acetate has a molecular weight of 198.26 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(methoxymethyl)cyclohexylidene]acetate is sourced from PubChem (CID 13460372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).