4-[3-(3-carboxypentanoyloxycarbonyl)-3-methylpentanoyl]oxy-2-ethyl-4-oxobutanoic acid

C19H28O10 — CID 57170084

IUPAC4-[3-(3-carboxypentanoyloxycarbonyl)-3-methylpentanoyl]oxy-2-ethyl-4-oxobutanoic acid
SMILESCCC(CC(=O)OC(=O)CC(C)(CC)C(=O)OC(=O)CC(CC)C(=O)O)C(=O)O
InChIInChI=1S/C19H28O10/c1-5-11(16(23)24)8-13(20)28-15(22)10-19(4,7-3)18(27)29-14(21)9-12(6-2)17(25)26/h11-12H,5-10H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyOSSSKDVXVBIDHU-UHFFFAOYSA-N
MW416.42 g/mol
LogP1.93
Rot. Bonds12

About 4-[3-(3-carboxypentanoyloxycarbonyl)-3-methylpentanoyl]oxy-2-ethyl-4-oxobutanoic acid

4-[3-(3-carboxypentanoyloxycarbonyl)-3-methylpentanoyl]oxy-2-ethyl-4-oxobutanoic acid (PubChem CID 57170084) has the molecular formula C19H28O10 and a molecular weight of 416.42 g/mol. Its IUPAC name is 4-[3-(3-carboxypentanoyloxycarbonyl)-3-methylpentanoyl]oxy-2-ethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(3-carboxypentanoyloxycarbonyl)-3-methylpentanoyl]oxy-2-ethyl-4-oxobutanoic acid
PubChem CID57170084
Molecular FormulaC19H28O10
Molecular Weight416.42 g/mol
Exact Mass416.17
IUPAC Name4-[3-(3-carboxypentanoyloxycarbonyl)-3-methylpentanoyl]oxy-2-ethyl-4-oxobutanoic acid
SMILESCCC(CC(=O)OC(=O)CC(C)(CC)C(=O)OC(=O)CC(CC)C(=O)O)C(=O)O
InChIInChI=1S/C19H28O10/c1-5-11(16(23)24)8-13(20)28-15(22)10-19(4,7-3)18(27)29-14(21)9-12(6-2)17(25)26/h11-12H,5-10H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyOSSSKDVXVBIDHU-UHFFFAOYSA-N
XLogP1.93
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
ethane;2-ethylbutanoic acid
CID 142229949
CID 123134376
CID 123134376
CID 87086045
CID 87086045
2-ethyl-4-oxohexanoic acid
CID 71436970
(2S)-2-ethylbutanedioic acid
CID 6997245
magnesium;bis(2-ethylbutanoic acid);hydride
CID 174895693
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
CID 54311211
3-methylbutanoyl 3,3-dimethylbutanoate
CID 88822911
dipropyl 2-ethyl-2-methylbutanedioate
CID 57222519
(2R)-2-ethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 86635226
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 4-[3-(3-carboxypentanoyloxycarbonyl)-3-methylpentanoyl]oxy-2-ethyl-4-oxobutanoic acid?
The IUPAC name of 4-[3-(3-carboxypentanoyloxycarbonyl)-3-methylpentanoyl]oxy-2-ethyl-4-oxobutanoic acid (CID 57170084) is 4-[3-(3-carboxypentanoyloxycarbonyl)-3-methylpentanoyl]oxy-2-ethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(3-carboxypentanoyloxycarbonyl)-3-methylpentanoyl]oxy-2-ethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(3-carboxypentanoyloxycarbonyl)-3-methylpentanoyl]oxy-2-ethyl-4-oxobutanoic acid is CCC(CC(=O)OC(=O)CC(C)(CC)C(=O)OC(=O)CC(CC)C(=O)O)C(=O)O.
What is the InChIKey of 4-[3-(3-carboxypentanoyloxycarbonyl)-3-methylpentanoyl]oxy-2-ethyl-4-oxobutanoic acid?
The InChIKey is OSSSKDVXVBIDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O10/c1-5-11(16(23)24)8-13(20)28-15(22)10-19(4,7-3)18(27)29-14(21)9-12(6-2)17(25)26/h11-12H,5-10H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 4-[3-(3-carboxypentanoyloxycarbonyl)-3-methylpentanoyl]oxy-2-ethyl-4-oxobutanoic acid?
4-[3-(3-carboxypentanoyloxycarbonyl)-3-methylpentanoyl]oxy-2-ethyl-4-oxobutanoic acid has a molecular weight of 416.42 g/mol, XLogP of 1.93, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-carboxypentanoyloxycarbonyl)-3-methylpentanoyl]oxy-2-ethyl-4-oxobutanoic acid is sourced from PubChem (CID 57170084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).