3-ethyl-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one

C16H20O2 — CID 68642942

IUPAC3-ethyl-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one
SMILESCCC1CCCC(=O)C1=Cc1ccc(OC)cc1
InChIInChI=1S/C16H20O2/c1-3-13-5-4-6-16(17)15(13)11-12-7-9-14(18-2)10-8-12/h7-11,13H,3-6H2,1-2H3
InChIKeyDFNNFTMCUXYOSG-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.86
Rot. Bonds3

About 3-ethyl-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one

3-ethyl-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one (PubChem CID 68642942) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-ethyl-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name3-ethyl-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one
PubChem CID68642942
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name3-ethyl-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one
SMILESCCC1CCCC(=O)C1=Cc1ccc(OC)cc1
InChIInChI=1S/C16H20O2/c1-3-13-5-4-6-16(17)15(13)11-12-7-9-14(18-2)10-8-12/h7-11,13H,3-6H2,1-2H3
InChIKeyDFNNFTMCUXYOSG-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.86
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 3-ethyl-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one?
The IUPAC name of 3-ethyl-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one (CID 68642942) is 3-ethyl-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one.
What is the SMILES notation for 3-ethyl-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one?
The canonical SMILES for 3-ethyl-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one is CCC1CCCC(=O)C1=Cc1ccc(OC)cc1.
What is the InChIKey of 3-ethyl-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one?
The InChIKey is DFNNFTMCUXYOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-3-13-5-4-6-16(17)15(13)11-12-7-9-14(18-2)10-8-12/h7-11,13H,3-6H2,1-2H3.
What are the key properties of 3-ethyl-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one?
3-ethyl-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one has a molecular weight of 244.33 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(4-methoxyphenyl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 68642942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).