methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate

C17H24O4 — CID 66936173

IUPACmethyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
SMILESCOC(=O)c1cc(C)c(CCC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C17H24O4/c1-11-9-13(16(19)20-6)10-12(2)14(11)7-8-15(18)21-17(3,4)5/h9-10H,7-8H2,1-6H3
InChIKeyPXCRZVPCWVPFFO-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.36
Rot. Bonds4

About methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate

methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate (PubChem CID 66936173) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
PubChem CID66936173
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Namemethyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
SMILESCOC(=O)c1cc(C)c(CCC(=O)OC(C)(C)C)c(C)c1
InChIInChI=1S/C17H24O4/c1-11-9-13(16(19)20-6)10-12(2)14(11)7-8-15(18)21-17(3,4)5/h9-10H,7-8H2,1-6H3
InChIKeyPXCRZVPCWVPFFO-UHFFFAOYSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
methyl 4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3,5-bis[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 122449041
dipotassium;methyl 3-methyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]benzoate;carbonate
CID 160506595
methyl 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 58128950
2,6-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 164898756
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
methyl 5-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 142212585
tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate
CID 140529784
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]propanoate
CID 86623613
methyl 4-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]benzoate
CID 158222033
tert-butyl 3-(3-amino-4-methylphenyl)propanoate
CID 146019725
methyl 4-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfamoyl]benzoate
CID 21348248

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate?
The IUPAC name of methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate (CID 66936173) is methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate.
What is the SMILES notation for methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate?
The canonical SMILES for methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate is COC(=O)c1cc(C)c(CCC(=O)OC(C)(C)C)c(C)c1.
What is the InChIKey of methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate?
The InChIKey is PXCRZVPCWVPFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-11-9-13(16(19)20-6)10-12(2)14(11)7-8-15(18)21-17(3,4)5/h9-10H,7-8H2,1-6H3.
What are the key properties of methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate?
methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate has a molecular weight of 292.38 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dimethyl-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate is sourced from PubChem (CID 66936173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).