2-benzylidene-5-(methoxymethyl)cyclohexan-1-one

C15H18O2 — CID 68642803

IUPAC2-benzylidene-5-(methoxymethyl)cyclohexan-1-one
SMILESCOCC1CCC(=Cc2ccccc2)C(=O)C1
InChIInChI=1S/C15H18O2/c1-17-11-13-7-8-14(15(16)10-13)9-12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3
InChIKeyGYTWIXBJMVVBNM-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.09
Rot. Bonds3

About 2-benzylidene-5-(methoxymethyl)cyclohexan-1-one

2-benzylidene-5-(methoxymethyl)cyclohexan-1-one (PubChem CID 68642803) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-benzylidene-5-(methoxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-benzylidene-5-(methoxymethyl)cyclohexan-1-one
PubChem CID68642803
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name2-benzylidene-5-(methoxymethyl)cyclohexan-1-one
SMILESCOCC1CCC(=Cc2ccccc2)C(=O)C1
InChIInChI=1S/C15H18O2/c1-17-11-13-7-8-14(15(16)10-13)9-12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3
InChIKeyGYTWIXBJMVVBNM-UHFFFAOYSA-N
XLogP3.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.09
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 2-benzylidene-5-(methoxymethyl)cyclohexan-1-one?
The IUPAC name of 2-benzylidene-5-(methoxymethyl)cyclohexan-1-one (CID 68642803) is 2-benzylidene-5-(methoxymethyl)cyclohexan-1-one.
What is the SMILES notation for 2-benzylidene-5-(methoxymethyl)cyclohexan-1-one?
The canonical SMILES for 2-benzylidene-5-(methoxymethyl)cyclohexan-1-one is COCC1CCC(=Cc2ccccc2)C(=O)C1.
What is the InChIKey of 2-benzylidene-5-(methoxymethyl)cyclohexan-1-one?
The InChIKey is GYTWIXBJMVVBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-17-11-13-7-8-14(15(16)10-13)9-12-5-3-2-4-6-12/h2-6,9,13H,7-8,10-11H2,1H3.
What are the key properties of 2-benzylidene-5-(methoxymethyl)cyclohexan-1-one?
2-benzylidene-5-(methoxymethyl)cyclohexan-1-one has a molecular weight of 230.31 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-5-(methoxymethyl)cyclohexan-1-one is sourced from PubChem (CID 68642803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).