5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid

C21H30O6 — CID 134523933

IUPAC5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)c1cccc(CC(CCC(=O)O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H30O6/c1-20(2,3)26-18(24)15-9-7-8-14(12-15)13-16(10-11-17(22)23)19(25)27-21(4,5)6/h7-9,12,16H,10-11,13H2,1-6H3,(H,22,23)
InChIKeyVIIPDSRCCLESMD-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.01
Rot. Bonds7

About 5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid

5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid (PubChem CID 134523933) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid
PubChem CID134523933
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)c1cccc(CC(CCC(=O)O)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H30O6/c1-20(2,3)26-18(24)15-9-7-8-14(12-15)13-16(10-11-17(22)23)19(25)27-21(4,5)6/h7-9,12,16H,10-11,13H2,1-6H3,(H,22,23)
InChIKeyVIIPDSRCCLESMD-UHFFFAOYSA-N
XLogP4.01
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid with MolForge

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Related Compounds

4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxo-5-phenylmethoxypentanoic acid
CID 156817821
3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enyl]benzoic acid
CID 134524220
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-5-[(2-phenylacetyl)oxyamino]pentyl]benzoic acid
CID 134523914
5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-[(4-propan-2-yloxycarbonylphenyl)methyl]pentanoic acid
CID 134524261
tert-butyl 3-[(2S)-2-iodopropyl]benzoate
CID 166445385
tert-butyl 3-[5-(benzoyloxyamino)-2-methyl-5-oxopentyl]benzoate
CID 146262514
2-[(3-methylphenyl)methyl]pentanedioic acid
CID 112511845
tert-butyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 168915326
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]benzoate
CID 14334485
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
16-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]hexadecanoic acid
CID 67306887
tert-butyl 2-[[3-(aminomethyl)phenyl]methyl]-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 155381078

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid (CID 134523933) is 5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid is CC(C)(C)OC(=O)c1cccc(CC(CCC(=O)O)C(=O)OC(C)(C)C)c1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid?
The InChIKey is VIIPDSRCCLESMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6/c1-20(2,3)26-18(24)15-9-7-8-14(12-15)13-16(10-11-17(22)23)19(25)27-21(4,5)6/h7-9,12,16H,10-11,13H2,1-6H3,(H,22,23).
What are the key properties of 5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid?
5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid has a molecular weight of 378.47 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxy]-4-[[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]-5-oxopentanoic acid is sourced from PubChem (CID 134523933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).