trimethyl (E)-hex-5-ene-1,1,6-tricarboxylate

C12H18O6 — CID 6425182

IUPACtrimethyl (E)-hex-5-ene-1,1,6-tricarboxylate
SMILESCOC(=O)/C=C/CCCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O6/c1-16-10(13)8-6-4-5-7-9(11(14)17-2)12(15)18-3/h6,8-9H,4-5,7H2,1-3H3/b8-6+
InChIKeyDKVRAQVNUMBNKS-SOFGYWHQSA-N
MW258.27 g/mol
LogP0.85
Rot. Bonds7

About trimethyl (E)-hex-5-ene-1,1,6-tricarboxylate

trimethyl (E)-hex-5-ene-1,1,6-tricarboxylate (PubChem CID 6425182) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is trimethyl (E)-hex-5-ene-1,1,6-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (E)-hex-5-ene-1,1,6-tricarboxylate
PubChem CID6425182
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Nametrimethyl (E)-hex-5-ene-1,1,6-tricarboxylate
SMILESCOC(=O)/C=C/CCCC(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O6/c1-16-10(13)8-6-4-5-7-9(11(14)17-2)12(15)18-3/h6,8-9H,4-5,7H2,1-3H3/b8-6+
InChIKeyDKVRAQVNUMBNKS-SOFGYWHQSA-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': 'Aliphatic_long_chain', '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

3-Methyl-oct-2-enedioic acid dimethyl ester, E
CID 6429594
diethyl 2-[(E)-hex-4-enyl]propanedioate
CID 10933666
triethyl (3E)-3-butene-1,1,4-tricarboxylate
CID 12158192
dimethyl (2Z)-2-butyl-2-butenedioate
CID 11019879
4-O-ethyl 1-O,1-O-dimethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 10776659
1-O,1-O-diethyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 10967156
dimethyl 2-[(E)-6-methoxycarbonyloxyhex-4-enyl]propanedioate
CID 11822315
trimethyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 13156618
dimethyl 2-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopropane-1,1-dicarboxylate
CID 14044385
triethyl (E)-2,4-dimethylpent-4-ene-1,1,5-tricarboxylate
CID 15004391
Dimethyl 2,6-dimethyl-2-octen-1,8-dioate
CID 86015235
dimethyl (3Z)-3-(2-methoxy-2-oxoethylidene)cyclopentane-1,1-dicarboxylate
CID 101442461

Frequently Asked Questions

What is the IUPAC name of trimethyl (E)-hex-5-ene-1,1,6-tricarboxylate?
The IUPAC name of trimethyl (E)-hex-5-ene-1,1,6-tricarboxylate (CID 6425182) is trimethyl (E)-hex-5-ene-1,1,6-tricarboxylate.
What is the SMILES notation for trimethyl (E)-hex-5-ene-1,1,6-tricarboxylate?
The canonical SMILES for trimethyl (E)-hex-5-ene-1,1,6-tricarboxylate is COC(=O)/C=C/CCCC(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (E)-hex-5-ene-1,1,6-tricarboxylate?
The InChIKey is DKVRAQVNUMBNKS-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H18O6/c1-16-10(13)8-6-4-5-7-9(11(14)17-2)12(15)18-3/h6,8-9H,4-5,7H2,1-3H3/b8-6+.
What are the key properties of trimethyl (E)-hex-5-ene-1,1,6-tricarboxylate?
trimethyl (E)-hex-5-ene-1,1,6-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 (E)-hex-5-ene-1,1,6-tricarboxylate is sourced from PubChem (CID 6425182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).