methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate

C16H18O2 — CID 101066852

IUPACmethyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate
SMILESCOC(=O)/C=C1\CCCC\C1=C\c1ccccc1
InChIInChI=1S/C16H18O2/c1-18-16(17)12-15-10-6-5-9-14(15)11-13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3/b14-11-,15-12+
InChIKeyGINREBDSODUNEH-KMUHKHSISA-N
MW242.32 g/mol
LogP3.74
Rot. Bonds2

About methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate

methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate (PubChem CID 101066852) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate
PubChem CID101066852
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Namemethyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate
SMILESCOC(=O)/C=C1\CCCC\C1=C\c1ccccc1
InChIInChI=1S/C16H18O2/c1-18-16(17)12-15-10-6-5-9-14(15)11-13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3/b14-11-,15-12+
InChIKeyGINREBDSODUNEH-KMUHKHSISA-N
XLogP3.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.74
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 (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate?
The IUPAC name of methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate (CID 101066852) is methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate?
The canonical SMILES for methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate is COC(=O)/C=C1\CCCC\C1=C\c1ccccc1.
What is the InChIKey of methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate?
The InChIKey is GINREBDSODUNEH-KMUHKHSISA-N. The full InChI is InChI=1S/C16H18O2/c1-18-16(17)12-15-10-6-5-9-14(15)11-13-7-3-2-4-8-13/h2-4,7-8,11-12H,5-6,9-10H2,1H3/b14-11-,15-12+.
What are the key properties of methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate?
methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate has a molecular weight of 242.32 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2Z)-2-benzylidenecyclohexylidene]acetate is sourced from PubChem (CID 101066852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).