methyl 4-(4-propanoyloxybutoxy)benzoate

C15H20O5 — CID 58898433

IUPACmethyl 4-(4-propanoyloxybutoxy)benzoate
SMILESCCC(=O)OCCCCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H20O5/c1-3-14(16)20-11-5-4-10-19-13-8-6-12(7-9-13)15(17)18-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyKEAUEVWMOSWQMO-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.59
Rot. Bonds8

About methyl 4-(4-propanoyloxybutoxy)benzoate

methyl 4-(4-propanoyloxybutoxy)benzoate (PubChem CID 58898433) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 4-(4-propanoyloxybutoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-propanoyloxybutoxy)benzoate
PubChem CID58898433
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Namemethyl 4-(4-propanoyloxybutoxy)benzoate
SMILESCCC(=O)OCCCCOc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H20O5/c1-3-14(16)20-11-5-4-10-19-13-8-6-12(7-9-13)15(17)18-2/h6-9H,3-5,10-11H2,1-2H3
InChIKeyKEAUEVWMOSWQMO-UHFFFAOYSA-N
XLogP2.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.59
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-(2-propanoyloxyethoxy)benzoate
CID 59386419
[4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate
CID 59197110
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766
[4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate
CID 143562432
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate
CID 102033956
methyl 4-(4-oxopentoxy)benzoate
CID 67943009
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
methyl 4-[3-(diethylamino)propoxy]benzoate
CID 18508138
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-propanoyloxybutoxy)benzoate?
The IUPAC name of methyl 4-(4-propanoyloxybutoxy)benzoate (CID 58898433) is methyl 4-(4-propanoyloxybutoxy)benzoate.
What is the SMILES notation for methyl 4-(4-propanoyloxybutoxy)benzoate?
The canonical SMILES for methyl 4-(4-propanoyloxybutoxy)benzoate is CCC(=O)OCCCCOc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-propanoyloxybutoxy)benzoate?
The InChIKey is KEAUEVWMOSWQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-3-14(16)20-11-5-4-10-19-13-8-6-12(7-9-13)15(17)18-2/h6-9H,3-5,10-11H2,1-2H3.
What are the key properties of methyl 4-(4-propanoyloxybutoxy)benzoate?
methyl 4-(4-propanoyloxybutoxy)benzoate has a molecular weight of 280.32 g/mol, XLogP of 2.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-propanoyloxybutoxy)benzoate is sourced from PubChem (CID 58898433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).