1-O,1-O-ditert-butyl 6-O-methyl (3E,5E)-hexa-3,5-diene-1,1,6-tricarboxylate

C18H28O6 — CID 23557315

IUPAC1-O,1-O-ditert-butyl 6-O-methyl (3E,5E)-hexa-3,5-diene-1,1,6-tricarboxylate
SMILESCOC(=O)/C=C/C=C/CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28O6/c1-17(2,3)23-15(20)13(16(21)24-18(4,5)6)11-9-8-10-12-14(19)22-7/h8-10,12-13H,11H2,1-7H3/b9-8+,12-10+
InChIKeyWMQPEIUFHXFSDC-CDKJVOIVSA-N
MW340.42 g/mol
LogP2.96
Rot. Bonds6

About 1-O,1-O-ditert-butyl 6-O-methyl (3E,5E)-hexa-3,5-diene-1,1,6-tricarboxylate

1-O,1-O-ditert-butyl 6-O-methyl (3E,5E)-hexa-3,5-diene-1,1,6-tricarboxylate (PubChem CID 23557315) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is 1-O,1-O-ditert-butyl 6-O-methyl (3E,5E)-hexa-3,5-diene-1,1,6-tricarboxylate.

Molecular Properties

Compound Name1-O,1-O-ditert-butyl 6-O-methyl (3E,5E)-hexa-3,5-diene-1,1,6-tricarboxylate
PubChem CID23557315
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name1-O,1-O-ditert-butyl 6-O-methyl (3E,5E)-hexa-3,5-diene-1,1,6-tricarboxylate
SMILESCOC(=O)/C=C/C=C/CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28O6/c1-17(2,3)23-15(20)13(16(21)24-18(4,5)6)11-9-8-10-12-14(19)22-7/h8-10,12-13H,11H2,1-7H3/b9-8+,12-10+
InChIKeyWMQPEIUFHXFSDC-CDKJVOIVSA-N
XLogP2.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.96
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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ditert-butyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]propanedioate
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3-O,3-O-ditert-butyl 1-O,1-O-dimethyl propane-1,1,3,3-tetracarboxylate
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dimethyl octa-2,4,6-trienedioate
CID 5250542
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dimethyl 2-[(E)-4-oxopent-2-enyl]propanedioate
CID 44632245
1-O,1-O-ditert-butyl 2-O-methyl ethane-1,1,2-tricarboxylate
CID 13042474
methyl (2E,4E)-6-oxohepta-2,4-dienoate
CID 13383933
6-O-ethyl 1-O-methyl (2E,4E)-hexa-2,4-dienedioate
CID 87458458
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Frequently Asked Questions

What is the IUPAC name of 1-O,1-O-ditert-butyl 6-O-methyl (3E,5E)-hexa-3,5-diene-1,1,6-tricarboxylate?
The IUPAC name of 1-O,1-O-ditert-butyl 6-O-methyl (3E,5E)-hexa-3,5-diene-1,1,6-tricarboxylate (CID 23557315) is 1-O,1-O-ditert-butyl 6-O-methyl (3E,5E)-hexa-3,5-diene-1,1,6-tricarboxylate.
What is the SMILES notation for 1-O,1-O-ditert-butyl 6-O-methyl (3E,5E)-hexa-3,5-diene-1,1,6-tricarboxylate?
The canonical SMILES for 1-O,1-O-ditert-butyl 6-O-methyl (3E,5E)-hexa-3,5-diene-1,1,6-tricarboxylate is COC(=O)/C=C/C=C/CC(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O,1-O-ditert-butyl 6-O-methyl (3E,5E)-hexa-3,5-diene-1,1,6-tricarboxylate?
The InChIKey is WMQPEIUFHXFSDC-CDKJVOIVSA-N. The full InChI is InChI=1S/C18H28O6/c1-17(2,3)23-15(20)13(16(21)24-18(4,5)6)11-9-8-10-12-14(19)22-7/h8-10,12-13H,11H2,1-7H3/b9-8+,12-10+.
What are the key properties of 1-O,1-O-ditert-butyl 6-O-methyl (3E,5E)-hexa-3,5-diene-1,1,6-tricarboxylate?
1-O,1-O-ditert-butyl 6-O-methyl (3E,5E)-hexa-3,5-diene-1,1,6-tricarboxylate has a molecular weight of 340.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,1-O-ditert-butyl 6-O-methyl (3E,5E)-hexa-3,5-diene-1,1,6-tricarboxylate is sourced from PubChem (CID 23557315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).