4-[6-(3-carboxy-2,3-dihydroxypropanoyl)oxyheptoxy]-2,3-dihydroxy-4-oxobutanoic acid

C15H24O12 — CID 91402691

IUPAC4-[6-(3-carboxy-2,3-dihydroxypropanoyl)oxyheptoxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESCC(CCCCCOC(=O)C(O)C(O)C(=O)O)OC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H24O12/c1-7(27-15(25)11(19)9(17)13(22)23)5-3-2-4-6-26-14(24)10(18)8(16)12(20)21/h7-11,16-19H,2-6H2,1H3,(H,20,21)(H,22,23)
InChIKeyNVEVENAYMDNNLK-UHFFFAOYSA-N
MW396.35 g/mol
LogP-2.37
Rot. Bonds13

About 4-[6-(3-carboxy-2,3-dihydroxypropanoyl)oxyheptoxy]-2,3-dihydroxy-4-oxobutanoic acid

4-[6-(3-carboxy-2,3-dihydroxypropanoyl)oxyheptoxy]-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 91402691) has the molecular formula C15H24O12 and a molecular weight of 396.35 g/mol. Its IUPAC name is 4-[6-(3-carboxy-2,3-dihydroxypropanoyl)oxyheptoxy]-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6-(3-carboxy-2,3-dihydroxypropanoyl)oxyheptoxy]-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID91402691
Molecular FormulaC15H24O12
Molecular Weight396.35 g/mol
Exact Mass396.13
IUPAC Name4-[6-(3-carboxy-2,3-dihydroxypropanoyl)oxyheptoxy]-2,3-dihydroxy-4-oxobutanoic acid
SMILESCC(CCCCCOC(=O)C(O)C(O)C(=O)O)OC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C15H24O12/c1-7(27-15(25)11(19)9(17)13(22)23)5-3-2-4-6-26-14(24)10(18)8(16)12(20)21/h7-11,16-19H,2-6H2,1H3,(H,20,21)(H,22,23)
InChIKeyNVEVENAYMDNNLK-UHFFFAOYSA-N
XLogP-2.37
TPSA208.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.35
LogP ≤ 5-2.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-4-(16-methylheptadecoxy)-4-oxobutanoic acid
CID 86107122
4-[5-(3-carboxy-2,3-dihydroxypropanoyl)oxyoctoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 91206779
bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003
(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid
CID 141434844
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962
dihexyl 2,3-dihydroxybutanedioate
CID 13021195
(2S,3R,4S,5R)-6-hexadecoxy-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 57311987
9-acetyloxy-2,3-dihydroxynonanoic acid
CID 142634050
decan-2-yl 2-hydroxypropanoate
CID 118918104
2-(3-carboxy-2,3-dihydroxypropanoyl)oxyethyl-trimethylazanium
CID 175886232
4-O-decan-2-yl 1-O-tetradecyl butanedioate
CID 91710519
sodium 4-hexadecoxy-2,3-dihydroxy-4-oxobutanoate
CID 23679091

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-carboxy-2,3-dihydroxypropanoyl)oxyheptoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of 4-[6-(3-carboxy-2,3-dihydroxypropanoyl)oxyheptoxy]-2,3-dihydroxy-4-oxobutanoic acid (CID 91402691) is 4-[6-(3-carboxy-2,3-dihydroxypropanoyl)oxyheptoxy]-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[6-(3-carboxy-2,3-dihydroxypropanoyl)oxyheptoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for 4-[6-(3-carboxy-2,3-dihydroxypropanoyl)oxyheptoxy]-2,3-dihydroxy-4-oxobutanoic acid is CC(CCCCCOC(=O)C(O)C(O)C(=O)O)OC(=O)C(O)C(O)C(=O)O.
What is the InChIKey of 4-[6-(3-carboxy-2,3-dihydroxypropanoyl)oxyheptoxy]-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is NVEVENAYMDNNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O12/c1-7(27-15(25)11(19)9(17)13(22)23)5-3-2-4-6-26-14(24)10(18)8(16)12(20)21/h7-11,16-19H,2-6H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[6-(3-carboxy-2,3-dihydroxypropanoyl)oxyheptoxy]-2,3-dihydroxy-4-oxobutanoic acid?
4-[6-(3-carboxy-2,3-dihydroxypropanoyl)oxyheptoxy]-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 396.35 g/mol, XLogP of -2.37, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-carboxy-2,3-dihydroxypropanoyl)oxyheptoxy]-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 91402691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).