methyl 3-(4-oxobutoxy)benzoate

C12H14O4 — CID 25169734

IUPACmethyl 3-(4-oxobutoxy)benzoate
SMILESCOC(=O)c1cccc(OCCCC=O)c1
InChIInChI=1S/C12H14O4/c1-15-12(14)10-5-4-6-11(9-10)16-8-3-2-7-13/h4-7,9H,2-3,8H2,1H3
InChIKeyQVWJYPXMKOAGNB-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.83
Rot. Bonds6

About methyl 3-(4-oxobutoxy)benzoate

methyl 3-(4-oxobutoxy)benzoate (PubChem CID 25169734) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl 3-(4-oxobutoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-oxobutoxy)benzoate
PubChem CID25169734
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl 3-(4-oxobutoxy)benzoate
SMILESCOC(=O)c1cccc(OCCCC=O)c1
InChIInChI=1S/C12H14O4/c1-15-12(14)10-5-4-6-11(9-10)16-8-3-2-7-13/h4-7,9H,2-3,8H2,1H3
InChIKeyQVWJYPXMKOAGNB-UHFFFAOYSA-N
XLogP1.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3,5-bis(4-oxobutoxy)benzoate
CID 11209019
methyl 3-ethoxybenzoate
CID 3267781
methyl 3-octoxybenzoate
CID 72706029
methyl 3-(2-fluoroethoxy)benzoate
CID 15058632
methyl 3-(2-iodoethoxy)benzoate
CID 10979673
methyl 3-(2-cyanoethoxy)benzoate
CID 69003479
methyl 3-(5-oxopentyl)benzoate
CID 13244315
methyl 3-(3-azidopropoxy)benzoate
CID 54770673
(3-methoxycarbonylphenyl) 3-ethoxybenzoate
CID 4981603
8-(3-methoxycarbonylphenoxy)octyl pyridine-3-carboxylate
CID 11531112
methyl 3-[(Z)-undec-4-enoxy]benzoate;3-[(Z)-undec-4-enoxy]benzoic acid;3-[(Z)-undec-4-enoxy]benzoyl chloride
CID 160948872
methyl 4-[2-(3-formylphenoxy)ethoxy]benzoate
CID 18526173

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-oxobutoxy)benzoate?
The IUPAC name of methyl 3-(4-oxobutoxy)benzoate (CID 25169734) is methyl 3-(4-oxobutoxy)benzoate.
What is the SMILES notation for methyl 3-(4-oxobutoxy)benzoate?
The canonical SMILES for methyl 3-(4-oxobutoxy)benzoate is COC(=O)c1cccc(OCCCC=O)c1.
What is the InChIKey of methyl 3-(4-oxobutoxy)benzoate?
The InChIKey is QVWJYPXMKOAGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-15-12(14)10-5-4-6-11(9-10)16-8-3-2-7-13/h4-7,9H,2-3,8H2,1H3.
What are the key properties of methyl 3-(4-oxobutoxy)benzoate?
methyl 3-(4-oxobutoxy)benzoate has a molecular weight of 222.24 g/mol, XLogP of 1.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-oxobutoxy)benzoate is sourced from PubChem (CID 25169734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).