4-[3-(3-carboxy-3-hydroxypropanoyl)oxycarbonyl-3-hydroxy-5-methylhexanoyl]oxy-2-hydroxy-4-oxobutanoic acid

C16H22O13 — CID 174934504

IUPAC4-[3-(3-carboxy-3-hydroxypropanoyl)oxycarbonyl-3-hydroxy-5-methylhexanoyl]oxy-2-hydroxy-4-oxobutanoic acid
SMILESCC(C)CC(O)(CC(=O)OC(=O)CC(O)C(=O)O)C(=O)OC(=O)CC(O)C(=O)O
InChIInChI=1S/C16H22O13/c1-7(2)5-16(27,15(26)29-11(20)4-9(18)14(24)25)6-12(21)28-10(19)3-8(17)13(22)23/h7-9,17-18,27H,3-6H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyXNNGZUIOSUDJLV-UHFFFAOYSA-N
MW422.34 g/mol
LogP-2.04
Rot. Bonds11

About 4-[3-(3-carboxy-3-hydroxypropanoyl)oxycarbonyl-3-hydroxy-5-methylhexanoyl]oxy-2-hydroxy-4-oxobutanoic acid

4-[3-(3-carboxy-3-hydroxypropanoyl)oxycarbonyl-3-hydroxy-5-methylhexanoyl]oxy-2-hydroxy-4-oxobutanoic acid (PubChem CID 174934504) has the molecular formula C16H22O13 and a molecular weight of 422.34 g/mol. Its IUPAC name is 4-[3-(3-carboxy-3-hydroxypropanoyl)oxycarbonyl-3-hydroxy-5-methylhexanoyl]oxy-2-hydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(3-carboxy-3-hydroxypropanoyl)oxycarbonyl-3-hydroxy-5-methylhexanoyl]oxy-2-hydroxy-4-oxobutanoic acid
PubChem CID174934504
Molecular FormulaC16H22O13
Molecular Weight422.34 g/mol
Exact Mass422.11
IUPAC Name4-[3-(3-carboxy-3-hydroxypropanoyl)oxycarbonyl-3-hydroxy-5-methylhexanoyl]oxy-2-hydroxy-4-oxobutanoic acid
SMILESCC(C)CC(O)(CC(=O)OC(=O)CC(O)C(=O)O)C(=O)OC(=O)CC(O)C(=O)O
InChIInChI=1S/C16H22O13/c1-7(2)5-16(27,15(26)29-11(20)4-9(18)14(24)25)6-12(21)28-10(19)3-8(17)13(22)23/h7-9,17-18,27H,3-6H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyXNNGZUIOSUDJLV-UHFFFAOYSA-N
XLogP-2.04
TPSA222.03 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.34
LogP ≤ 5-2.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis[[3-carboxy-5-(3-carboxy-3-hydroxypropanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy]butanedioic acid
CID 138634721
acetic acid;4-[4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174459196
4-[(3S)-3-amino-4-(3-carboxy-3-hydroxypropanoyl)oxy-4-oxobutanoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174613181
tris(3,3-dimethylbutanoyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 87570352
dicalcium;2-[2-[3-carboxy-5-[4-[3-carboxy-5-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-3-hydroxy-5-oxopentanoyl]oxy-3-hydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydride
CID 174933321
3-methylbutanoyl 3,3-dimethylbutanoate
CID 88822911
2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid
CID 90348319
4-acetylperoxy-2-hydroxy-4-oxobutanoic acid
CID 141191892
4-(chloromethoxycarbonyloxy)-2-hydroxy-4-oxobutanoic acid
CID 66562269
4-[(Z)-3-carboxyprop-2-enoyl]oxy-2-hydroxy-4-oxobutanoic acid
CID 174439023
3-[5-(2-amino-2-carboxyethoxy)-3-(2-amino-2-carboxyethoxy)carbonyl-3-hydroxy-5-oxopentanoyl]oxy-2-methylpropanoic acid
CID 146580490
4-[3-(3-carboxypentanoyloxycarbonyl)-3-methylpentanoyl]oxy-2-ethyl-4-oxobutanoic acid
CID 57170084

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-carboxy-3-hydroxypropanoyl)oxycarbonyl-3-hydroxy-5-methylhexanoyl]oxy-2-hydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[3-(3-carboxy-3-hydroxypropanoyl)oxycarbonyl-3-hydroxy-5-methylhexanoyl]oxy-2-hydroxy-4-oxobutanoic acid (CID 174934504) is 4-[3-(3-carboxy-3-hydroxypropanoyl)oxycarbonyl-3-hydroxy-5-methylhexanoyl]oxy-2-hydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(3-carboxy-3-hydroxypropanoyl)oxycarbonyl-3-hydroxy-5-methylhexanoyl]oxy-2-hydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(3-carboxy-3-hydroxypropanoyl)oxycarbonyl-3-hydroxy-5-methylhexanoyl]oxy-2-hydroxy-4-oxobutanoic acid is CC(C)CC(O)(CC(=O)OC(=O)CC(O)C(=O)O)C(=O)OC(=O)CC(O)C(=O)O.
What is the InChIKey of 4-[3-(3-carboxy-3-hydroxypropanoyl)oxycarbonyl-3-hydroxy-5-methylhexanoyl]oxy-2-hydroxy-4-oxobutanoic acid?
The InChIKey is XNNGZUIOSUDJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O13/c1-7(2)5-16(27,15(26)29-11(20)4-9(18)14(24)25)6-12(21)28-10(19)3-8(17)13(22)23/h7-9,17-18,27H,3-6H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 4-[3-(3-carboxy-3-hydroxypropanoyl)oxycarbonyl-3-hydroxy-5-methylhexanoyl]oxy-2-hydroxy-4-oxobutanoic acid?
4-[3-(3-carboxy-3-hydroxypropanoyl)oxycarbonyl-3-hydroxy-5-methylhexanoyl]oxy-2-hydroxy-4-oxobutanoic acid has a molecular weight of 422.34 g/mol, XLogP of -2.04, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-carboxy-3-hydroxypropanoyl)oxycarbonyl-3-hydroxy-5-methylhexanoyl]oxy-2-hydroxy-4-oxobutanoic acid is sourced from PubChem (CID 174934504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).