(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid

C16H28O7 — CID 5458468

IUPAC(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t12-,16+/m1/s1
InChIKeyDQIHPEKINXOMBM-WBMJQRKESA-N
MW332.39 g/mol
LogP2.51
Rot. Bonds14

About (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid

(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid (PubChem CID 5458468) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid
PubChem CID5458468
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)O
InChIInChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t12-,16+/m1/s1
InChIKeyDQIHPEKINXOMBM-WBMJQRKESA-N
XLogP2.51
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid?
The IUPAC name of (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid (CID 5458468) is (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid.
What is the SMILES notation for (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid?
The canonical SMILES for (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid is CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CC(=O)O)C(=O)O.
What is the InChIKey of (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid?
The InChIKey is DQIHPEKINXOMBM-WBMJQRKESA-N. The full InChI is InChI=1S/C16H28O7/c1-2-3-4-5-6-7-8-9-10-12(14(19)20)16(23,15(21)22)11-13(17)18/h12,23H,2-11H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t12-,16+/m1/s1.
What are the key properties of (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid?
(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid has a molecular weight of 332.39 g/mol, XLogP of 2.51, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 5458468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).