trimethyl (3E,5E)-hexa-3,5-dien-1-yne-1,3,6-tricarboxylate

C12H12O6 — CID 11425258

IUPACtrimethyl (3E,5E)-hexa-3,5-dien-1-yne-1,3,6-tricarboxylate
SMILESCOC(=O)C#C/C(=C\C=C\C(=O)OC)C(=O)OC
InChIInChI=1S/C12H12O6/c1-16-10(13)6-4-5-9(12(15)18-3)7-8-11(14)17-2/h4-6H,1-3H3/b6-4+,9-5+
InChIKeyCPXMUEZMQJPIIT-REZHQCRGSA-N
MW252.22 g/mol
LogP-0.01
Rot. Bonds3

About trimethyl (3E,5E)-hexa-3,5-dien-1-yne-1,3,6-tricarboxylate

trimethyl (3E,5E)-hexa-3,5-dien-1-yne-1,3,6-tricarboxylate (PubChem CID 11425258) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is trimethyl (3E,5E)-hexa-3,5-dien-1-yne-1,3,6-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (3E,5E)-hexa-3,5-dien-1-yne-1,3,6-tricarboxylate
PubChem CID11425258
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Nametrimethyl (3E,5E)-hexa-3,5-dien-1-yne-1,3,6-tricarboxylate
SMILESCOC(=O)C#C/C(=C\C=C\C(=O)OC)C(=O)OC
InChIInChI=1S/C12H12O6/c1-16-10(13)6-4-5-9(12(15)18-3)7-8-11(14)17-2/h4-6H,1-3H3/b6-4+,9-5+
InChIKeyCPXMUEZMQJPIIT-REZHQCRGSA-N
XLogP-0.01
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-0.01
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'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl (2E,4Z)-2-fluorohexa-2,4-dienedioate
CID 10419960
methyl (2Z)-5-methylhexa-2,4-dienoate
CID 23246793
dimethyl octa-2,4,6-trienedioate
CID 5250542
methyl (2E,4E)-5-bromo-5-methoxypenta-2,4-dienoate
CID 89224166
6-methoxy-2-methyl-6-oxohexa-2,4-dienoic acid
CID 72725941
(2Z,4E)-1-hydroxy-6-methoxy-1,6-dioxohexa-2,4-dien-2-olate
CID 122706191
methyl (2E,4E)-6-oxohepta-2,4-dienoate
CID 13383933
CID 160615105
CID 160615105
methyl (2E,4Z,8E)-5-methylsulfanyldeca-2,4,8-trien-6-ynoate
CID 101417706
(2Z,4E,6Z,8E,10Z,12E,14Z,16Z,18Z)-20-methoxy-4,8,12,16-tetramethyl-20-oxoicosa-2,4,6,8,10,12,14,16,18-nonaenoic acid
CID 92532880
methyl (2E,4E)-6-amino-6-oxohexa-2,4-dienoate
CID 15562430
methyl 4-methoxyhex-4-en-2-ynoate
CID 76579433

Frequently Asked Questions

What is the IUPAC name of trimethyl (3E,5E)-hexa-3,5-dien-1-yne-1,3,6-tricarboxylate?
The IUPAC name of trimethyl (3E,5E)-hexa-3,5-dien-1-yne-1,3,6-tricarboxylate (CID 11425258) is trimethyl (3E,5E)-hexa-3,5-dien-1-yne-1,3,6-tricarboxylate.
What is the SMILES notation for trimethyl (3E,5E)-hexa-3,5-dien-1-yne-1,3,6-tricarboxylate?
The canonical SMILES for trimethyl (3E,5E)-hexa-3,5-dien-1-yne-1,3,6-tricarboxylate is COC(=O)C#C/C(=C\C=C\C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl (3E,5E)-hexa-3,5-dien-1-yne-1,3,6-tricarboxylate?
The InChIKey is CPXMUEZMQJPIIT-REZHQCRGSA-N. The full InChI is InChI=1S/C12H12O6/c1-16-10(13)6-4-5-9(12(15)18-3)7-8-11(14)17-2/h4-6H,1-3H3/b6-4+,9-5+.
What are the key properties of trimethyl (3E,5E)-hexa-3,5-dien-1-yne-1,3,6-tricarboxylate?
trimethyl (3E,5E)-hexa-3,5-dien-1-yne-1,3,6-tricarboxylate has a molecular weight of 252.22 g/mol, XLogP of -0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (3E,5E)-hexa-3,5-dien-1-yne-1,3,6-tricarboxylate is sourced from PubChem (CID 11425258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).