methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate

C15H20O6 — CID 164672797

IUPACmethyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
SMILESCCOC(=O)CCCOc1ccc(C(=O)OC)cc1OC
InChIInChI=1S/C15H20O6/c1-4-20-14(16)6-5-9-21-12-8-7-11(15(17)19-3)10-13(12)18-2/h7-8,10H,4-6,9H2,1-3H3
InChIKeyKWLVXPFNAKNWPL-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.20
Rot. Bonds8

About methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate

methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate (PubChem CID 164672797) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
PubChem CID164672797
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Namemethyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
SMILESCCOC(=O)CCCOc1ccc(C(=O)OC)cc1OC
InChIInChI=1S/C15H20O6/c1-4-20-14(16)6-5-9-21-12-8-7-11(15(17)19-3)10-13(12)18-2/h7-8,10H,4-6,9H2,1-3H3
InChIKeyKWLVXPFNAKNWPL-UHFFFAOYSA-N
XLogP2.20
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate 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

ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
CID 68799318
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 4-(2-fluoroethoxy)-3-methoxybenzoate
CID 90061966
ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate
CID 100997472
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
ethyl 3-methoxy-4-pentanoyloxybenzoate
CID 91527974
methyl 3-(4-bromobutoxy)-4-methoxybenzoate
CID 168958426
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate
CID 86752782
carbon dioxide;methyl 4-[3-(2-methoxy-4-methylphenoxy)propoxy]-3-methylbenzoate
CID 123232367
propyl 4-ethoxy-3-methoxybenzoate
CID 78907992

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate?
The IUPAC name of methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate (CID 164672797) is methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate.
What is the SMILES notation for methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate?
The canonical SMILES for methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate is CCOC(=O)CCCOc1ccc(C(=O)OC)cc1OC.
What is the InChIKey of methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate?
The InChIKey is KWLVXPFNAKNWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-4-20-14(16)6-5-9-21-12-8-7-11(15(17)19-3)10-13(12)18-2/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate?
methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate has a molecular weight of 296.32 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate is sourced from PubChem (CID 164672797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).