12-O-tert-butyl 1-O-methyl (2E,4E,7S,10E)-7,11-dimethyldodeca-2,4,10-trienedioate

C19H30O4 — CID 10426294

IUPAC12-O-tert-butyl 1-O-methyl (2E,4E,7S,10E)-7,11-dimethyldodeca-2,4,10-trienedioate
SMILESCOC(=O)/C=C/C=C/C[C@@H](C)CC/C=C(\C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30O4/c1-15(11-8-7-9-14-17(20)22-6)12-10-13-16(2)18(21)23-19(3,4)5/h7-9,13-15H,10-12H2,1-6H3/b8-7+,14-9+,16-13+/t15-/m1/s1
InChIKeyFJMBAJRLSHQFGI-FAYPQYCFSA-N
MW322.45 g/mol
LogP4.37
Rot. Bonds8

About 12-O-tert-butyl 1-O-methyl (2E,4E,7S,10E)-7,11-dimethyldodeca-2,4,10-trienedioate

12-O-tert-butyl 1-O-methyl (2E,4E,7S,10E)-7,11-dimethyldodeca-2,4,10-trienedioate (PubChem CID 10426294) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 12-O-tert-butyl 1-O-methyl (2E,4E,7S,10E)-7,11-dimethyldodeca-2,4,10-trienedioate.

Molecular Properties

Compound Name12-O-tert-butyl 1-O-methyl (2E,4E,7S,10E)-7,11-dimethyldodeca-2,4,10-trienedioate
PubChem CID10426294
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name12-O-tert-butyl 1-O-methyl (2E,4E,7S,10E)-7,11-dimethyldodeca-2,4,10-trienedioate
SMILESCOC(=O)/C=C/C=C/C[C@@H](C)CC/C=C(\C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H30O4/c1-15(11-8-7-9-14-17(20)22-6)12-10-13-16(2)18(21)23-19(3,4)5/h7-9,13-15H,10-12H2,1-6H3/b8-7+,14-9+,16-13+/t15-/m1/s1
InChIKeyFJMBAJRLSHQFGI-FAYPQYCFSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 12-O-tert-butyl 1-O-methyl (2E,4E,7S,10E)-7,11-dimethyldodeca-2,4,10-trienedioate?
The IUPAC name of 12-O-tert-butyl 1-O-methyl (2E,4E,7S,10E)-7,11-dimethyldodeca-2,4,10-trienedioate (CID 10426294) is 12-O-tert-butyl 1-O-methyl (2E,4E,7S,10E)-7,11-dimethyldodeca-2,4,10-trienedioate.
What is the SMILES notation for 12-O-tert-butyl 1-O-methyl (2E,4E,7S,10E)-7,11-dimethyldodeca-2,4,10-trienedioate?
The canonical SMILES for 12-O-tert-butyl 1-O-methyl (2E,4E,7S,10E)-7,11-dimethyldodeca-2,4,10-trienedioate is COC(=O)/C=C/C=C/C[C@@H](C)CC/C=C(\C)C(=O)OC(C)(C)C.
What is the InChIKey of 12-O-tert-butyl 1-O-methyl (2E,4E,7S,10E)-7,11-dimethyldodeca-2,4,10-trienedioate?
The InChIKey is FJMBAJRLSHQFGI-FAYPQYCFSA-N. The full InChI is InChI=1S/C19H30O4/c1-15(11-8-7-9-14-17(20)22-6)12-10-13-16(2)18(21)23-19(3,4)5/h7-9,13-15H,10-12H2,1-6H3/b8-7+,14-9+,16-13+/t15-/m1/s1.
What are the key properties of 12-O-tert-butyl 1-O-methyl (2E,4E,7S,10E)-7,11-dimethyldodeca-2,4,10-trienedioate?
12-O-tert-butyl 1-O-methyl (2E,4E,7S,10E)-7,11-dimethyldodeca-2,4,10-trienedioate has a molecular weight of 322.45 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-O-tert-butyl 1-O-methyl (2E,4E,7S,10E)-7,11-dimethyldodeca-2,4,10-trienedioate is sourced from PubChem (CID 10426294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).