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

C12H18O6 — CID 14950036

IUPACtrimethyl hex-5-ene-1,3,3-tricarboxylate
SMILESC=CCC(CCC(=O)OC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O6/c1-5-7-12(10(14)17-3,11(15)18-4)8-6-9(13)16-2/h5H,1,6-8H2,2-4H3
InChIKeyQGQHXUFEKMOFIG-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.85
Rot. Bonds7

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

trimethyl hex-5-ene-1,3,3-tricarboxylate (PubChem CID 14950036) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is trimethyl hex-5-ene-1,3,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl hex-5-ene-1,3,3-tricarboxylate
PubChem CID14950036
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nametrimethyl hex-5-ene-1,3,3-tricarboxylate
SMILESC=CCC(CCC(=O)OC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O6/c1-5-7-12(10(14)17-3,11(15)18-4)8-6-9(13)16-2/h5H,1,6-8H2,2-4H3
InChIKeyQGQHXUFEKMOFIG-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl hex-5-ene-1,3,3-tricarboxylate?
The IUPAC name of trimethyl hex-5-ene-1,3,3-tricarboxylate (CID 14950036) is trimethyl hex-5-ene-1,3,3-tricarboxylate.
What is the SMILES notation for trimethyl hex-5-ene-1,3,3-tricarboxylate?
The canonical SMILES for trimethyl hex-5-ene-1,3,3-tricarboxylate is C=CCC(CCC(=O)OC)(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl hex-5-ene-1,3,3-tricarboxylate?
The InChIKey is QGQHXUFEKMOFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-5-7-12(10(14)17-3,11(15)18-4)8-6-9(13)16-2/h5H,1,6-8H2,2-4H3.
What are the key properties of trimethyl hex-5-ene-1,3,3-tricarboxylate?
trimethyl hex-5-ene-1,3,3-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-1,3,3-tricarboxylate is sourced from PubChem (CID 14950036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).