methyl 4-(4-oxopentoxy)benzoate

C13H16O4 — CID 67943009

IUPACmethyl 4-(4-oxopentoxy)benzoate
SMILESCOC(=O)c1ccc(OCCCC(C)=O)cc1
InChIInChI=1S/C13H16O4/c1-10(14)4-3-9-17-12-7-5-11(6-8-12)13(15)16-2/h5-8H,3-4,9H2,1-2H3
InChIKeyXFZYEBCCWBTIGG-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.22
Rot. Bonds6

About methyl 4-(4-oxopentoxy)benzoate

methyl 4-(4-oxopentoxy)benzoate (PubChem CID 67943009) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is methyl 4-(4-oxopentoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-(4-oxopentoxy)benzoate
PubChem CID67943009
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namemethyl 4-(4-oxopentoxy)benzoate
SMILESCOC(=O)c1ccc(OCCCC(C)=O)cc1
InChIInChI=1S/C13H16O4/c1-10(14)4-3-9-17-12-7-5-11(6-8-12)13(15)16-2/h5-8H,3-4,9H2,1-2H3
InChIKeyXFZYEBCCWBTIGG-UHFFFAOYSA-N
XLogP2.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-(4-acetylphenoxy)butanoylamino]benzoate
CID 7741287
4-(4-oxopentoxy)-N-[4-[[4-(4-oxopentoxy)benzoyl]amino]phenyl]benzamide
CID 23520545
methyl 4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoate
CID 104560522
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
methyl 4-(2-acetamidoethoxy)benzoate
CID 3104610
methyl 4-(4-propanoyloxybutoxy)benzoate
CID 58898433
methyl 4-[12-[12-(4-methoxycarbonylphenoxy)dodecyldisulfanyl]dodecoxy]benzoate
CID 102033956
methyl 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 58785408
5-[4-(trifluoromethoxy)phenoxy]pentan-2-one
CID 113497431
methyl 4-[2-(fluoroamino)ethoxy]benzoate
CID 143872134
dioxosilane;methyl 4-(3-trimethoxysilylpropoxy)benzoate
CID 157094807
methyl 4-[3-(diethylamino)propoxy]benzoate
CID 18508138

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-oxopentoxy)benzoate?
The IUPAC name of methyl 4-(4-oxopentoxy)benzoate (CID 67943009) is methyl 4-(4-oxopentoxy)benzoate.
What is the SMILES notation for methyl 4-(4-oxopentoxy)benzoate?
The canonical SMILES for methyl 4-(4-oxopentoxy)benzoate is COC(=O)c1ccc(OCCCC(C)=O)cc1.
What is the InChIKey of methyl 4-(4-oxopentoxy)benzoate?
The InChIKey is XFZYEBCCWBTIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-10(14)4-3-9-17-12-7-5-11(6-8-12)13(15)16-2/h5-8H,3-4,9H2,1-2H3.
What are the key properties of methyl 4-(4-oxopentoxy)benzoate?
methyl 4-(4-oxopentoxy)benzoate has a molecular weight of 236.27 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-oxopentoxy)benzoate is sourced from PubChem (CID 67943009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).