5-[3-(4-carboxy-2,2-dimethylpentanoyl)oxy-2,2-bis[(4-carboxy-2,2-dimethylpentanoyl)oxymethyl]propoxy]-2,4,4-trimethyl-5-oxopentanoic acid

C37H60O16 — CID 147380792

IUPAC5-[3-(4-carboxy-2,2-dimethylpentanoyl)oxy-2,2-bis[(4-carboxy-2,2-dimethylpentanoyl)oxymethyl]propoxy]-2,4,4-trimethyl-5-oxopentanoic acid
SMILESCC(CC(C)(C)C(=O)OCC(COC(=O)C(C)(C)CC(C)C(=O)O)(COC(=O)C(C)(C)CC(C)C(=O)O)COC(=O)C(C)(C)CC(C)C(=O)O)C(=O)O
InChIInChI=1S/C37H60O16/c1-21(25(38)39)13-33(5,6)29(46)50-17-37(18-51-30(47)34(7,8)14-22(2)26(40)41,19-52-31(48)35(9,10)15-23(3)27(42)43)20-53-32(49)36(11,12)16-24(4)28(44)45/h21-24H,13-20H2,1-12H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)
InChIKeyDKXVLMMQHHYKPW-UHFFFAOYSA-N
MW760.87 g/mol
LogP4.69
Rot. Bonds24

About 5-[3-(4-carboxy-2,2-dimethylpentanoyl)oxy-2,2-bis[(4-carboxy-2,2-dimethylpentanoyl)oxymethyl]propoxy]-2,4,4-trimethyl-5-oxopentanoic acid

5-[3-(4-carboxy-2,2-dimethylpentanoyl)oxy-2,2-bis[(4-carboxy-2,2-dimethylpentanoyl)oxymethyl]propoxy]-2,4,4-trimethyl-5-oxopentanoic acid (PubChem CID 147380792) has the molecular formula C37H60O16 and a molecular weight of 760.87 g/mol. Its IUPAC name is 5-[3-(4-carboxy-2,2-dimethylpentanoyl)oxy-2,2-bis[(4-carboxy-2,2-dimethylpentanoyl)oxymethyl]propoxy]-2,4,4-trimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[3-(4-carboxy-2,2-dimethylpentanoyl)oxy-2,2-bis[(4-carboxy-2,2-dimethylpentanoyl)oxymethyl]propoxy]-2,4,4-trimethyl-5-oxopentanoic acid
PubChem CID147380792
Molecular FormulaC37H60O16
Molecular Weight760.87 g/mol
Exact Mass760.39
IUPAC Name5-[3-(4-carboxy-2,2-dimethylpentanoyl)oxy-2,2-bis[(4-carboxy-2,2-dimethylpentanoyl)oxymethyl]propoxy]-2,4,4-trimethyl-5-oxopentanoic acid
SMILESCC(CC(C)(C)C(=O)OCC(COC(=O)C(C)(C)CC(C)C(=O)O)(COC(=O)C(C)(C)CC(C)C(=O)O)COC(=O)C(C)(C)CC(C)C(=O)O)C(=O)O
InChIInChI=1S/C37H60O16/c1-21(25(38)39)13-33(5,6)29(46)50-17-37(18-51-30(47)34(7,8)14-22(2)26(40)41,19-52-31(48)35(9,10)15-23(3)27(42)43)20-53-32(49)36(11,12)16-24(4)28(44)45/h21-24H,13-20H2,1-12H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45)
InChIKeyDKXVLMMQHHYKPW-UHFFFAOYSA-N
XLogP4.69
TPSA254.40 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.87
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-carboxy-2,2-dimethylpentanoyl)oxy-2,2-bis[(4-carboxy-2,2-dimethylpentanoyl)oxymethyl]propoxy]-2,4,4-trimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[3-(4-carboxy-2,2-dimethylpentanoyl)oxy-2,2-bis[(4-carboxy-2,2-dimethylpentanoyl)oxymethyl]propoxy]-2,4,4-trimethyl-5-oxopentanoic acid (CID 147380792) is 5-[3-(4-carboxy-2,2-dimethylpentanoyl)oxy-2,2-bis[(4-carboxy-2,2-dimethylpentanoyl)oxymethyl]propoxy]-2,4,4-trimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[3-(4-carboxy-2,2-dimethylpentanoyl)oxy-2,2-bis[(4-carboxy-2,2-dimethylpentanoyl)oxymethyl]propoxy]-2,4,4-trimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[3-(4-carboxy-2,2-dimethylpentanoyl)oxy-2,2-bis[(4-carboxy-2,2-dimethylpentanoyl)oxymethyl]propoxy]-2,4,4-trimethyl-5-oxopentanoic acid is CC(CC(C)(C)C(=O)OCC(COC(=O)C(C)(C)CC(C)C(=O)O)(COC(=O)C(C)(C)CC(C)C(=O)O)COC(=O)C(C)(C)CC(C)C(=O)O)C(=O)O.
What is the InChIKey of 5-[3-(4-carboxy-2,2-dimethylpentanoyl)oxy-2,2-bis[(4-carboxy-2,2-dimethylpentanoyl)oxymethyl]propoxy]-2,4,4-trimethyl-5-oxopentanoic acid?
The InChIKey is DKXVLMMQHHYKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H60O16/c1-21(25(38)39)13-33(5,6)29(46)50-17-37(18-51-30(47)34(7,8)14-22(2)26(40)41,19-52-31(48)35(9,10)15-23(3)27(42)43)20-53-32(49)36(11,12)16-24(4)28(44)45/h21-24H,13-20H2,1-12H3,(H,38,39)(H,40,41)(H,42,43)(H,44,45).
What are the key properties of 5-[3-(4-carboxy-2,2-dimethylpentanoyl)oxy-2,2-bis[(4-carboxy-2,2-dimethylpentanoyl)oxymethyl]propoxy]-2,4,4-trimethyl-5-oxopentanoic acid?
5-[3-(4-carboxy-2,2-dimethylpentanoyl)oxy-2,2-bis[(4-carboxy-2,2-dimethylpentanoyl)oxymethyl]propoxy]-2,4,4-trimethyl-5-oxopentanoic acid has a molecular weight of 760.87 g/mol, XLogP of 4.69, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-carboxy-2,2-dimethylpentanoyl)oxy-2,2-bis[(4-carboxy-2,2-dimethylpentanoyl)oxymethyl]propoxy]-2,4,4-trimethyl-5-oxopentanoic acid is sourced from PubChem (CID 147380792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).