(2,4-dimethylcyclohex-3-en-1-ylidene)methyl benzoate

C16H18O2 — CID 159654598

IUPAC(2,4-dimethylcyclohex-3-en-1-ylidene)methyl benzoate
SMILESCC1=CC(C)C(=COC(=O)c2ccccc2)CC1
InChIInChI=1S/C16H18O2/c1-12-8-9-15(13(2)10-12)11-18-16(17)14-6-4-3-5-7-14/h3-7,10-11,13H,8-9H2,1-2H3
InChIKeyNWKNUHWASZKUDM-UHFFFAOYSA-N
MW242.32 g/mol
LogP4.10
Rot. Bonds2

About (2,4-dimethylcyclohex-3-en-1-ylidene)methyl benzoate

(2,4-dimethylcyclohex-3-en-1-ylidene)methyl benzoate (PubChem CID 159654598) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2,4-dimethylcyclohex-3-en-1-ylidene)methyl benzoate.

Molecular Properties

Compound Name(2,4-dimethylcyclohex-3-en-1-ylidene)methyl benzoate
PubChem CID159654598
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name(2,4-dimethylcyclohex-3-en-1-ylidene)methyl benzoate
SMILESCC1=CC(C)C(=COC(=O)c2ccccc2)CC1
InChIInChI=1S/C16H18O2/c1-12-8-9-15(13(2)10-12)11-18-16(17)14-6-4-3-5-7-14/h3-7,10-11,13H,8-9H2,1-2H3
InChIKeyNWKNUHWASZKUDM-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2,4-dimethylcyclohex-3-en-1-ylidene)methyl benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z)-(2,4-dimethylcyclohex-3-en-1-ylidene)methyl] 3-phenylpropanoate
CID 70226149
(3-methyl-6-oxocyclohex-2-en-1-yl) benzoate
CID 71399062
ethenyl benzoate
CID 158178912
CID 69279397
CID 69279397
ethenyl benzoate;2-methylprop-1-ene
CID 174957134
2-methylprop-1-enyl benzoate
CID 10487501
[(Z)-prop-1-enyl] benzoate
CID 11412549
2-methoxyethenyl benzoate
CID 68559568
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
[(1R,2R,3S,4R,5R)-2-acetyloxy-4-benzoyloxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 101241843
[(1Z,3Z)-4-methoxybuta-1,3-dienyl] benzoate
CID 102600427

Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylcyclohex-3-en-1-ylidene)methyl benzoate?
The IUPAC name of (2,4-dimethylcyclohex-3-en-1-ylidene)methyl benzoate (CID 159654598) is (2,4-dimethylcyclohex-3-en-1-ylidene)methyl benzoate.
What is the SMILES notation for (2,4-dimethylcyclohex-3-en-1-ylidene)methyl benzoate?
The canonical SMILES for (2,4-dimethylcyclohex-3-en-1-ylidene)methyl benzoate is CC1=CC(C)C(=COC(=O)c2ccccc2)CC1.
What is the InChIKey of (2,4-dimethylcyclohex-3-en-1-ylidene)methyl benzoate?
The InChIKey is NWKNUHWASZKUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-12-8-9-15(13(2)10-12)11-18-16(17)14-6-4-3-5-7-14/h3-7,10-11,13H,8-9H2,1-2H3.
What are the key properties of (2,4-dimethylcyclohex-3-en-1-ylidene)methyl benzoate?
(2,4-dimethylcyclohex-3-en-1-ylidene)methyl benzoate has a molecular weight of 242.32 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylcyclohex-3-en-1-ylidene)methyl benzoate is sourced from PubChem (CID 159654598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).