methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate

C15H20O4 — CID 59163123

IUPACmethyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccc(CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H20O4/c1-15(2,3)19-13(16)10-7-11-5-8-12(9-6-11)14(17)18-4/h5-6,8-9H,7,10H2,1-4H3
InChIKeyRNQPIONJIHUSRQ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.75
Rot. Bonds4

About methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate

methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate (PubChem CID 59163123) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
PubChem CID59163123
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
SMILESCOC(=O)c1ccc(CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C15H20O4/c1-15(2,3)19-13(16)10-7-11-5-8-12(9-6-11)14(17)18-4/h5-6,8-9H,7,10H2,1-4H3
InChIKeyRNQPIONJIHUSRQ-UHFFFAOYSA-N
XLogP2.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
methyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate
CID 158943277
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 58128950
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 66936173
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate
CID 164606767

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate?
The IUPAC name of methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate (CID 59163123) is methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate?
The canonical SMILES for methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate is COC(=O)c1ccc(CCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate?
The InChIKey is RNQPIONJIHUSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-15(2,3)19-13(16)10-7-11-5-8-12(9-6-11)14(17)18-4/h5-6,8-9H,7,10H2,1-4H3.
What are the key properties of methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate?
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate has a molecular weight of 264.32 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate is sourced from PubChem (CID 59163123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).