tetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate

C26H36O8 — CID 139257440

IUPACtetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate
SMILESC/C=C/CC(CC#CCC(CC=C=CC(C)(C)C)(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C26H36O8/c1-9-10-16-25(20(27)31-5,21(28)32-6)18-13-14-19-26(22(29)33-7,23(30)34-8)17-12-11-15-24(2,3)4/h9-10,12,15H,16-19H2,1-8H3/b10-9+
InChIKeyOWCPBSHOAGSSCN-MDZDMXLPSA-N
MW476.57 g/mol
LogP3.55
Rot. Bonds10

About tetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate

tetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate (PubChem CID 139257440) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is tetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate
PubChem CID139257440
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Nametetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate
SMILESC/C=C/CC(CC#CCC(CC=C=CC(C)(C)C)(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C26H36O8/c1-9-10-16-25(20(27)31-5,21(28)32-6)18-13-14-19-26(22(29)33-7,23(30)34-8)17-12-11-15-24(2,3)4/h9-10,12,15H,16-19H2,1-8H3/b10-9+
InChIKeyOWCPBSHOAGSSCN-MDZDMXLPSA-N
XLogP3.55
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate?
The IUPAC name of tetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate (CID 139257440) is tetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate.
What is the SMILES notation for tetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate?
The canonical SMILES for tetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate is C/C=C/CC(CC#CCC(CC=C=CC(C)(C)C)(C(=O)OC)C(=O)OC)(C(=O)OC)C(=O)OC.
What is the InChIKey of tetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate?
The InChIKey is OWCPBSHOAGSSCN-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H36O8/c1-9-10-16-25(20(27)31-5,21(28)32-6)18-13-14-19-26(22(29)33-7,23(30)34-8)17-12-11-15-24(2,3)4/h9-10,12,15H,16-19H2,1-8H3/b10-9+.
What are the key properties of tetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate?
tetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate has a molecular weight of 476.57 g/mol, XLogP of 3.55, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate is sourced from PubChem (CID 139257440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).