ethyl 4-formyl-2,6-dimethyl-3-propan-2-yloxybenzoate

C15H20O4 — CID 87118168

IUPACethyl 4-formyl-2,6-dimethyl-3-propan-2-yloxybenzoate
SMILESCCOC(=O)c1c(C)cc(C=O)c(OC(C)C)c1C
InChIInChI=1S/C15H20O4/c1-6-18-15(17)13-10(4)7-12(8-16)14(11(13)5)19-9(2)3/h7-9H,6H2,1-5H3
InChIKeyKQFZVJOQOROIFA-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.08
Rot. Bonds5

About ethyl 4-formyl-2,6-dimethyl-3-propan-2-yloxybenzoate

ethyl 4-formyl-2,6-dimethyl-3-propan-2-yloxybenzoate (PubChem CID 87118168) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl 4-formyl-2,6-dimethyl-3-propan-2-yloxybenzoate.

Molecular Properties

Compound Nameethyl 4-formyl-2,6-dimethyl-3-propan-2-yloxybenzoate
PubChem CID87118168
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nameethyl 4-formyl-2,6-dimethyl-3-propan-2-yloxybenzoate
SMILESCCOC(=O)c1c(C)cc(C=O)c(OC(C)C)c1C
InChIInChI=1S/C15H20O4/c1-6-18-15(17)13-10(4)7-12(8-16)14(11(13)5)19-9(2)3/h7-9H,6H2,1-5H3
InChIKeyKQFZVJOQOROIFA-UHFFFAOYSA-N
XLogP3.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl 4-formyl-2,6-dimethyl-3-propan-2-yloxybenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-formyl-2,6-dimethyl-3-propan-2-yloxybenzoate?
The IUPAC name of ethyl 4-formyl-2,6-dimethyl-3-propan-2-yloxybenzoate (CID 87118168) is ethyl 4-formyl-2,6-dimethyl-3-propan-2-yloxybenzoate.
What is the SMILES notation for ethyl 4-formyl-2,6-dimethyl-3-propan-2-yloxybenzoate?
The canonical SMILES for ethyl 4-formyl-2,6-dimethyl-3-propan-2-yloxybenzoate is CCOC(=O)c1c(C)cc(C=O)c(OC(C)C)c1C.
What is the InChIKey of ethyl 4-formyl-2,6-dimethyl-3-propan-2-yloxybenzoate?
The InChIKey is KQFZVJOQOROIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-6-18-15(17)13-10(4)7-12(8-16)14(11(13)5)19-9(2)3/h7-9H,6H2,1-5H3.
What are the key properties of ethyl 4-formyl-2,6-dimethyl-3-propan-2-yloxybenzoate?
ethyl 4-formyl-2,6-dimethyl-3-propan-2-yloxybenzoate has a molecular weight of 264.32 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-formyl-2,6-dimethyl-3-propan-2-yloxybenzoate is sourced from PubChem (CID 87118168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).