trimethyl hex-5-ene-1,3,5-tricarboxylate

C12H18O6 — CID 11425398

IUPACtrimethyl hex-5-ene-1,3,5-tricarboxylate
SMILESC=C(CC(CCC(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O6/c1-8(11(14)17-3)7-9(12(15)18-4)5-6-10(13)16-2/h9H,1,5-7H2,2-4H3
InChIKeyROTVGWWUMVNODQ-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.85
Rot. Bonds7

About trimethyl hex-5-ene-1,3,5-tricarboxylate

trimethyl hex-5-ene-1,3,5-tricarboxylate (PubChem CID 11425398) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is trimethyl hex-5-ene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametrimethyl hex-5-ene-1,3,5-tricarboxylate
PubChem CID11425398
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nametrimethyl hex-5-ene-1,3,5-tricarboxylate
SMILESC=C(CC(CCC(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O6/c1-8(11(14)17-3)7-9(12(15)18-4)5-6-10(13)16-2/h9H,1,5-7H2,2-4H3
InChIKeyROTVGWWUMVNODQ-UHFFFAOYSA-N
XLogP0.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze trimethyl hex-5-ene-1,3,5-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 trimethyl hex-5-ene-1,3,5-tricarboxylate?
The IUPAC name of trimethyl hex-5-ene-1,3,5-tricarboxylate (CID 11425398) is trimethyl hex-5-ene-1,3,5-tricarboxylate.
What is the SMILES notation for trimethyl hex-5-ene-1,3,5-tricarboxylate?
The canonical SMILES for trimethyl hex-5-ene-1,3,5-tricarboxylate is C=C(CC(CCC(=O)OC)C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl hex-5-ene-1,3,5-tricarboxylate?
The InChIKey is ROTVGWWUMVNODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-8(11(14)17-3)7-9(12(15)18-4)5-6-10(13)16-2/h9H,1,5-7H2,2-4H3.
What are the key properties of trimethyl hex-5-ene-1,3,5-tricarboxylate?
trimethyl hex-5-ene-1,3,5-tricarboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl hex-5-ene-1,3,5-tricarboxylate is sourced from PubChem (CID 11425398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).