trimethyl (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate

C20H36O7 — CID 70685207

IUPACtrimethyl (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate
SMILESCCCCCCCCCC[C@H](C(=O)OC)[C@@](O)(CCC(=O)OC)C(=O)OC
InChIInChI=1S/C20H36O7/c1-5-6-7-8-9-10-11-12-13-16(18(22)26-3)20(24,19(23)27-4)15-14-17(21)25-2/h16,24H,5-15H2,1-4H3/t16-,20+/m1/s1
InChIKeyQBZTYOLLKGGCEG-UZLBHIALSA-N
MW388.50 g/mol
LogP3.16
Rot. Bonds15

About trimethyl (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate

trimethyl (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate (PubChem CID 70685207) has the molecular formula C20H36O7 and a molecular weight of 388.50 g/mol. Its IUPAC name is trimethyl (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate
PubChem CID70685207
Molecular FormulaC20H36O7
Molecular Weight388.50 g/mol
Exact Mass388.25
IUPAC Nametrimethyl (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate
SMILESCCCCCCCCCC[C@H](C(=O)OC)[C@@](O)(CCC(=O)OC)C(=O)OC
InChIInChI=1S/C20H36O7/c1-5-6-7-8-9-10-11-12-13-16(18(22)26-3)20(24,19(23)27-4)15-14-17(21)25-2/h16,24H,5-15H2,1-4H3/t16-,20+/m1/s1
InChIKeyQBZTYOLLKGGCEG-UZLBHIALSA-N
XLogP3.16
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate?
The IUPAC name of trimethyl (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate (CID 70685207) is trimethyl (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate.
What is the SMILES notation for trimethyl (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate?
The canonical SMILES for trimethyl (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate is CCCCCCCCCC[C@H](C(=O)OC)[C@@](O)(CCC(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate?
The InChIKey is QBZTYOLLKGGCEG-UZLBHIALSA-N. The full InChI is InChI=1S/C20H36O7/c1-5-6-7-8-9-10-11-12-13-16(18(22)26-3)20(24,19(23)27-4)15-14-17(21)25-2/h16,24H,5-15H2,1-4H3/t16-,20+/m1/s1.
What are the key properties of trimethyl (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate?
trimethyl (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate has a molecular weight of 388.50 g/mol, XLogP of 3.16, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (3S,4S)-3-hydroxytetradecane-1,3,4-tricarboxylate is sourced from PubChem (CID 70685207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).