(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate

C16H25O7-3 — CID 20831637

IUPAC(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate
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)/p-3/t12-,16+/m1/s1
InChIKeyDQIHPEKINXOMBM-WBMJQRKESA-K
MW329.37 g/mol
LogP-1.50
Rot. Bonds14

About (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate

(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate (PubChem CID 20831637) has the molecular formula C16H25O7-3 and a molecular weight of 329.37 g/mol. Its IUPAC name is (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate
PubChem CID20831637
Molecular FormulaC16H25O7-3
Molecular Weight329.37 g/mol
Exact Mass329.16
IUPAC Name(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate
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)/p-3/t12-,16+/m1/s1
InChIKeyDQIHPEKINXOMBM-WBMJQRKESA-K
XLogP-1.50
TPSA140.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 5-1.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate?
The IUPAC name of (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate (CID 20831637) is (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate.
What is the SMILES notation for (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate?
The canonical SMILES for (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate 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-tricarboxylate?
The InChIKey is DQIHPEKINXOMBM-WBMJQRKESA-K. 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)/p-3/t12-,16+/m1/s1.
What are the key properties of (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate?
(2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate has a molecular weight of 329.37 g/mol, XLogP of -1.50, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-hydroxytridecane-1,2,3-tricarboxylate is sourced from PubChem (CID 20831637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).