4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid

C16H26O7 — CID 15560547

IUPAC4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid
SMILESCCCCCCCCCCC1C(=O)OC(C(=O)O)C1(O)C(=O)O
InChIInChI=1S/C16H26O7/c1-2-3-4-5-6-7-8-9-10-11-14(19)23-12(13(17)18)16(11,22)15(20)21/h11-12,22H,2-10H2,1H3,(H,17,18)(H,20,21)
InChIKeyNBMBQDMXBCIEMX-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.96
Rot. Bonds11

About 4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid

4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid (PubChem CID 15560547) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is 4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid
PubChem CID15560547
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid
SMILESCCCCCCCCCCC1C(=O)OC(C(=O)O)C1(O)C(=O)O
InChIInChI=1S/C16H26O7/c1-2-3-4-5-6-7-8-9-10-11-14(19)23-12(13(17)18)16(11,22)15(20)21/h11-12,22H,2-10H2,1H3,(H,17,18)(H,20,21)
InChIKeyNBMBQDMXBCIEMX-UHFFFAOYSA-N
XLogP1.96
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid?
The IUPAC name of 4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid (CID 15560547) is 4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid.
What is the SMILES notation for 4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid?
The canonical SMILES for 4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid is CCCCCCCCCCC1C(=O)OC(C(=O)O)C1(O)C(=O)O.
What is the InChIKey of 4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid?
The InChIKey is NBMBQDMXBCIEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O7/c1-2-3-4-5-6-7-8-9-10-11-14(19)23-12(13(17)18)16(11,22)15(20)21/h11-12,22H,2-10H2,1H3,(H,17,18)(H,20,21).
What are the key properties of 4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid?
4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 1.96, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid is sourced from PubChem (CID 15560547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).