methyl 2-(4,4-dimethoxybutyl)benzoate

C14H20O4 — CID 71465760

IUPACmethyl 2-(4,4-dimethoxybutyl)benzoate
SMILESCOC(=O)c1ccccc1CCCC(OC)OC
InChIInChI=1S/C14H20O4/c1-16-13(17-2)10-6-8-11-7-4-5-9-12(11)14(15)18-3/h4-5,7,9,13H,6,8,10H2,1-3H3
InChIKeyPWXJEFLNWNFARZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.41
Rot. Bonds7

About methyl 2-(4,4-dimethoxybutyl)benzoate

methyl 2-(4,4-dimethoxybutyl)benzoate (PubChem CID 71465760) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 2-(4,4-dimethoxybutyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(4,4-dimethoxybutyl)benzoate
PubChem CID71465760
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 2-(4,4-dimethoxybutyl)benzoate
SMILESCOC(=O)c1ccccc1CCCC(OC)OC
InChIInChI=1S/C14H20O4/c1-16-13(17-2)10-6-8-11-7-4-5-9-12(11)14(15)18-3/h4-5,7,9,13H,6,8,10H2,1-3H3
InChIKeyPWXJEFLNWNFARZ-UHFFFAOYSA-N
XLogP2.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[5-(2-methoxycarbonylphenyl)-3-oxopentyl]benzoate
CID 19922194
methane;methyl 2-propylbenzoate
CID 167647144
methyl 2-(3-oxobutyl)benzoate
CID 3237420
methyl 2-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
methyl 2-(2-phenylethyl)benzoate
CID 59701000
methyl 2-[(E)-5-methoxypent-4-enyl]benzoate
CID 70273794
bis(4,4-dimethoxybutyl) benzene-1,2-dicarboxylate
CID 67200284
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 2-(3-oxo-3-phenylpropyl)benzoate
CID 122221957
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
2-(3,3-dimethoxypropyl)-N-[(1R)-1-phenylethyl]benzamide
CID 132556229

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4-dimethoxybutyl)benzoate?
The IUPAC name of methyl 2-(4,4-dimethoxybutyl)benzoate (CID 71465760) is methyl 2-(4,4-dimethoxybutyl)benzoate.
What is the SMILES notation for methyl 2-(4,4-dimethoxybutyl)benzoate?
The canonical SMILES for methyl 2-(4,4-dimethoxybutyl)benzoate is COC(=O)c1ccccc1CCCC(OC)OC.
What is the InChIKey of methyl 2-(4,4-dimethoxybutyl)benzoate?
The InChIKey is PWXJEFLNWNFARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-16-13(17-2)10-6-8-11-7-4-5-9-12(11)14(15)18-3/h4-5,7,9,13H,6,8,10H2,1-3H3.
What are the key properties of methyl 2-(4,4-dimethoxybutyl)benzoate?
methyl 2-(4,4-dimethoxybutyl)benzoate has a molecular weight of 252.31 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4-dimethoxybutyl)benzoate is sourced from PubChem (CID 71465760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).