trimethyl (E)-hex-3-ene-1,1,3-tricarboxylate

C12H18O6 — CID 10515345

IUPACtrimethyl (E)-hex-3-ene-1,1,3-tricarboxylate
SMILESCC/C=C(\CC(C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O6/c1-5-6-8(10(13)16-2)7-9(11(14)17-3)12(15)18-4/h6,9H,5,7H2,1-4H3/b8-6+
InChIKeyCGERJWJSNUPFCS-SOFGYWHQSA-N
MW258.27 g/mol
LogP0.85
Rot. Bonds6

About trimethyl (E)-hex-3-ene-1,1,3-tricarboxylate

trimethyl (E)-hex-3-ene-1,1,3-tricarboxylate (PubChem CID 10515345) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is trimethyl (E)-hex-3-ene-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (E)-hex-3-ene-1,1,3-tricarboxylate
PubChem CID10515345
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nametrimethyl (E)-hex-3-ene-1,1,3-tricarboxylate
SMILESCC/C=C(\CC(C(=O)OC)C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O6/c1-5-6-8(10(13)16-2)7-9(11(14)17-3)12(15)18-4/h6,9H,5,7H2,1-4H3/b8-6+
InChIKeyCGERJWJSNUPFCS-SOFGYWHQSA-N
XLogP0.85
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-[(4-methyl-2,5-dioxofuran-3-yl)methyl]propanedioate
CID 11196858
methyl (3R,4R,5Z)-5-ethylidene-4-(2-methoxy-2-oxoethyl)-6-oxooxane-3-carboxylate
CID 162903426
3-Butene-1,1,3-tricarboxylic acid, trimethyl ester
CID 12300928
(e)-Dimethyl 2-ethylidene-3-methylpentanedioate
CID 12716291
Triethyl 4-methylcyclobut-2-ene-1,1,3-tricarboxylate
CID 91114900
1-O,1-O-diethyl 5-O-methyl (E)-pent-4-ene-1,1,5-tricarboxylate
CID 102343717
trimethyl (E)-2-ethylbut-3-ene-1,1,4-tricarboxylate
CID 134900407
triethyl (4R)-4-methylcyclobut-2-ene-1,1,3-tricarboxylate
CID 134964297
triethyl (E)-2-(2-ethoxy-2-oxoethyl)but-3-ene-1,1,4-tricarboxylate
CID 134979806
1-O-ethyl 3-O-methyl (3R)-cyclobutene-1,3-dicarboxylate
CID 135075371
Fusarin H
CID 163110811
Pseudallecin B
CID 170989498

Frequently Asked Questions

What is the IUPAC name of trimethyl (E)-hex-3-ene-1,1,3-tricarboxylate?
The IUPAC name of trimethyl (E)-hex-3-ene-1,1,3-tricarboxylate (CID 10515345) is trimethyl (E)-hex-3-ene-1,1,3-tricarboxylate.
What is the SMILES notation for trimethyl (E)-hex-3-ene-1,1,3-tricarboxylate?
The canonical SMILES for trimethyl (E)-hex-3-ene-1,1,3-tricarboxylate is CC/C=C(\CC(C(=O)OC)C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (E)-hex-3-ene-1,1,3-tricarboxylate?
The InChIKey is CGERJWJSNUPFCS-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H18O6/c1-5-6-8(10(13)16-2)7-9(11(14)17-3)12(15)18-4/h6,9H,5,7H2,1-4H3/b8-6+.
What are the key properties of trimethyl (E)-hex-3-ene-1,1,3-tricarboxylate?
trimethyl (E)-hex-3-ene-1,1,3-tricarboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (E)-hex-3-ene-1,1,3-tricarboxylate is sourced from PubChem (CID 10515345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).