5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid

C19H32O8 — CID 19038649

IUPAC5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)C(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32O8/c1-17(2,3)25-12(20)10-11(15(23)26-18(4,5)6)13(14(21)22)16(24)27-19(7,8)9/h11,13H,10H2,1-9H3,(H,21,22)
InChIKeyNUSNDUREZWEBHV-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.72
Rot. Bonds6

About 5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid

5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid (PubChem CID 19038649) has the molecular formula C19H32O8 and a molecular weight of 388.46 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
PubChem CID19038649
Molecular FormulaC19H32O8
Molecular Weight388.46 g/mol
Exact Mass388.21
IUPAC Name5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)C(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C19H32O8/c1-17(2,3)25-12(20)10-11(15(23)26-18(4,5)6)13(14(21)22)16(24)27-19(7,8)9/h11,13H,10H2,1-9H3,(H,21,22)
InChIKeyNUSNDUREZWEBHV-UHFFFAOYSA-N
XLogP2.72
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158254830
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523
(2R)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58289532
3-amino-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174431807
(2S)-2-[amino(hydroxy)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174431391
ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate
CID 10757845
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
tert-butyl 3,3-diaminopropanoate
CID 57031897
CID 123197346
CID 123197346
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid (CID 19038649) is 5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid is CC(C)(C)OC(=O)CC(C(=O)OC(C)(C)C)C(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid?
The InChIKey is NUSNDUREZWEBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O8/c1-17(2,3)25-12(20)10-11(15(23)26-18(4,5)6)13(14(21)22)16(24)27-19(7,8)9/h11,13H,10H2,1-9H3,(H,21,22).
What are the key properties of 5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid?
5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid has a molecular weight of 388.46 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid is sourced from PubChem (CID 19038649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).