11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate

C20H30O4 — CID 11002152

IUPAC11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate
SMILESC/C=C(\C=C(C)\C=C\CC/C=C(\C)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30O4/c1-8-17(19(22)24-20(4,5)6)14-15(2)12-10-9-11-13-16(3)18(21)23-7/h8,10,12-14H,9,11H2,1-7H3/b12-10+,15-14+,16-13+,17-8+
InChIKeyQZPXYTSCYWDTMU-TUFAIYLKSA-N
MW334.46 g/mol
LogP4.68
Rot. Bonds7

About 11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate

11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate (PubChem CID 11002152) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate.

Molecular Properties

Compound Name11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate
PubChem CID11002152
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate
SMILESC/C=C(\C=C(C)\C=C\CC/C=C(\C)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C20H30O4/c1-8-17(19(22)24-20(4,5)6)14-15(2)12-10-9-11-13-16(3)18(21)23-7/h8,10,12-14H,9,11H2,1-7H3/b12-10+,15-14+,16-13+,17-8+
InChIKeyQZPXYTSCYWDTMU-TUFAIYLKSA-N
XLogP4.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate?
The IUPAC name of 11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate (CID 11002152) is 11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate.
What is the SMILES notation for 11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate?
The canonical SMILES for 11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate is C/C=C(\C=C(C)\C=C\CC/C=C(\C)C(=O)OC)C(=O)OC(C)(C)C.
What is the InChIKey of 11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate?
The InChIKey is QZPXYTSCYWDTMU-TUFAIYLKSA-N. The full InChI is InChI=1S/C20H30O4/c1-8-17(19(22)24-20(4,5)6)14-15(2)12-10-9-11-13-16(3)18(21)23-7/h8,10,12-14H,9,11H2,1-7H3/b12-10+,15-14+,16-13+,17-8+.
What are the key properties of 11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate?
11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate has a molecular weight of 334.46 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-O-tert-butyl 1-O-methyl (2E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,6,8-trienedioate is sourced from PubChem (CID 11002152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).