triethyl (2S)-2-ethynylhexane-1,1,1-tricarboxylate

C17H26O6 — CID 134953902

IUPACtriethyl (2S)-2-ethynylhexane-1,1,1-tricarboxylate
SMILESC#C[C@H](CCCC)C(C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H26O6/c1-6-11-12-13(7-2)17(14(18)21-8-3,15(19)22-9-4)16(20)23-10-5/h2,13H,6,8-12H2,1,3-5H3/t13-/m1/s1
InChIKeyCQHYLZGGTKJDJE-CYBMUJFWSA-N
MW326.39 g/mol
LogP2.10
Rot. Bonds10

About triethyl (2S)-2-ethynylhexane-1,1,1-tricarboxylate

triethyl (2S)-2-ethynylhexane-1,1,1-tricarboxylate (PubChem CID 134953902) has the molecular formula C17H26O6 and a molecular weight of 326.39 g/mol. Its IUPAC name is triethyl (2S)-2-ethynylhexane-1,1,1-tricarboxylate.

Molecular Properties

Compound Nametriethyl (2S)-2-ethynylhexane-1,1,1-tricarboxylate
PubChem CID134953902
Molecular FormulaC17H26O6
Molecular Weight326.39 g/mol
Exact Mass326.17
IUPAC Nametriethyl (2S)-2-ethynylhexane-1,1,1-tricarboxylate
SMILESC#C[C@H](CCCC)C(C(=O)OCC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H26O6/c1-6-11-12-13(7-2)17(14(18)21-8-3,15(19)22-9-4)16(20)23-10-5/h2,13H,6,8-12H2,1,3-5H3/t13-/m1/s1
InChIKeyCQHYLZGGTKJDJE-CYBMUJFWSA-N
XLogP2.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze triethyl (2S)-2-ethynylhexane-1,1,1-tricarboxylate 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 triethyl (2S)-2-ethynylhexane-1,1,1-tricarboxylate?
The IUPAC name of triethyl (2S)-2-ethynylhexane-1,1,1-tricarboxylate (CID 134953902) is triethyl (2S)-2-ethynylhexane-1,1,1-tricarboxylate.
What is the SMILES notation for triethyl (2S)-2-ethynylhexane-1,1,1-tricarboxylate?
The canonical SMILES for triethyl (2S)-2-ethynylhexane-1,1,1-tricarboxylate is C#C[C@H](CCCC)C(C(=O)OCC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl (2S)-2-ethynylhexane-1,1,1-tricarboxylate?
The InChIKey is CQHYLZGGTKJDJE-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H26O6/c1-6-11-12-13(7-2)17(14(18)21-8-3,15(19)22-9-4)16(20)23-10-5/h2,13H,6,8-12H2,1,3-5H3/t13-/m1/s1.
What are the key properties of triethyl (2S)-2-ethynylhexane-1,1,1-tricarboxylate?
triethyl (2S)-2-ethynylhexane-1,1,1-tricarboxylate has a molecular weight of 326.39 g/mol, XLogP of 2.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl (2S)-2-ethynylhexane-1,1,1-tricarboxylate is sourced from PubChem (CID 134953902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).