methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate

C19H28O4 — CID 154721723

IUPACmethyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(CC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H28O4/c1-18(2,3)12-15(17(21)23-19(4,5)6)13-8-10-14(11-9-13)16(20)22-7/h8-11,15H,12H2,1-7H3
InChIKeyBOHSCAWXCNAXEY-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.33
Rot. Bonds4

About methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate

methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate (PubChem CID 154721723) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate
PubChem CID154721723
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Namemethyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate
SMILESCOC(=O)c1ccc(C(CC(C)(C)C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H28O4/c1-18(2,3)12-15(17(21)23-19(4,5)6)13-8-10-14(11-9-13)16(20)22-7/h8-11,15H,12H2,1-7H3
InChIKeyBOHSCAWXCNAXEY-UHFFFAOYSA-N
XLogP4.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2,2,5,5-tetramethylhexan-3-yl)benzoate
CID 71131717
methyl 4-[(1R)-1-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate
CID 51601300
methyl 4-[(1R,2R)-2-amino-3-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]benzoate
CID 102278469
methyl 4-[(1R)-1-(chloroamino)-4,4-dimethylpentyl]benzoate
CID 89368906
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]benzoate
CID 139368736
methyl 4-(2,2,4,4-tetramethylpentylsulfanyl)benzoate
CID 142579308
methyl 4-[(1R)-1-amino-3,3,3-trifluoropropyl]benzoate;hydrochloride
CID 171212679
methyl 4-[(2S)-1-methoxy-1-oxopent-4-en-2-yl]benzoate
CID 129383428
methyl 4-[(1R)-1,2-diaminoethyl]benzoate
CID 66516439
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
methyl 4-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylbenzoate
CID 174643198
methyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyloxy]prop-2-enyl]benzoate
CID 139446058

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate?
The IUPAC name of methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate (CID 154721723) is methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate?
The canonical SMILES for methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate is COC(=O)c1ccc(C(CC(C)(C)C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate?
The InChIKey is BOHSCAWXCNAXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-18(2,3)12-15(17(21)23-19(4,5)6)13-8-10-14(11-9-13)16(20)22-7/h8-11,15H,12H2,1-7H3.
What are the key properties of methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate?
methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate has a molecular weight of 320.43 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]benzoate is sourced from PubChem (CID 154721723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).