ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate

C17H24O5 — CID 68799318

IUPACethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
SMILESCCCC(=O)c1ccc(OCCCC(=O)OCC)c(OC)c1
InChIInChI=1S/C17H24O5/c1-4-7-14(18)13-9-10-15(16(12-13)20-3)22-11-6-8-17(19)21-5-2/h9-10,12H,4-8,11H2,1-3H3
InChIKeyJCRVYGADSPUVCW-UHFFFAOYSA-N
MW308.37 g/mol
LogP3.40
Rot. Bonds10

About ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate

ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate (PubChem CID 68799318) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate.

Molecular Properties

Compound Nameethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
PubChem CID68799318
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Nameethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate
SMILESCCCC(=O)c1ccc(OCCCC(=O)OCC)c(OC)c1
InChIInChI=1S/C17H24O5/c1-4-7-14(18)13-9-10-15(16(12-13)20-3)22-11-6-8-17(19)21-5-2/h9-10,12H,4-8,11H2,1-3H3
InChIKeyJCRVYGADSPUVCW-UHFFFAOYSA-N
XLogP3.40
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(4-ethoxy-4-oxobutoxy)-3-methoxybenzoate
CID 164672797
ethyl 4-(4,5-dicyano-2-methoxyphenoxy)butanoate
CID 100997472
ethyl 5-(4-chloro-3-methoxyphenyl)-5-oxopentanoate
CID 146005764
butyl 4-(4-methoxy-3-methylphenyl)-4-oxobutanoate
CID 62131722
ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
CID 24727690
ethyl 4-(4-acetyl-2,6-dimethoxyphenoxy)butanoate
CID 86752782
ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate
CID 114016246
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
4-butoxy-3-methoxybenzamide
CID 47102628
ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate
CID 86346201
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
ethyl 4-(4-pentanoylphenoxy)butanoate
CID 68805666

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate?
The IUPAC name of ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate (CID 68799318) is ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate.
What is the SMILES notation for ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate?
The canonical SMILES for ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate is CCCC(=O)c1ccc(OCCCC(=O)OCC)c(OC)c1.
What is the InChIKey of ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate?
The InChIKey is JCRVYGADSPUVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-4-7-14(18)13-9-10-15(16(12-13)20-3)22-11-6-8-17(19)21-5-2/h9-10,12H,4-8,11H2,1-3H3.
What are the key properties of ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate?
ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate has a molecular weight of 308.37 g/mol, XLogP of 3.40, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-butanoyl-2-methoxyphenoxy)butanoate is sourced from PubChem (CID 68799318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).