11-O-tert-butyl 1-O-methyl (2E,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate

C20H28O4 — CID 11381997

IUPAC11-O-tert-butyl 1-O-methyl (2E,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate
SMILESC/C=C(\C=C(C)\C=C\C=C\C=C(/C)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28O4/c1-8-17(19(22)24-20(4,5)6)14-15(2)12-10-9-11-13-16(3)18(21)23-7/h8-14H,1-7H3/b11-9+,12-10+,15-14+,16-13+,17-8+
InChIKeyLLCPKKBZPGLEFW-PCYAUXHLSA-N
MW332.44 g/mol
LogP4.45
Rot. Bonds6

About 11-O-tert-butyl 1-O-methyl (2E,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate

11-O-tert-butyl 1-O-methyl (2E,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate (PubChem CID 11381997) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 11-O-tert-butyl 1-O-methyl (2E,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate.

Molecular Properties

Compound Name11-O-tert-butyl 1-O-methyl (2E,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate
PubChem CID11381997
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name11-O-tert-butyl 1-O-methyl (2E,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate
SMILESC/C=C(\C=C(C)\C=C\C=C\C=C(/C)C(=O)OC)C(=O)OC(C)(C)C
InChIInChI=1S/C20H28O4/c1-8-17(19(22)24-20(4,5)6)14-15(2)12-10-9-11-13-16(3)18(21)23-7/h8-14H,1-7H3/b11-9+,12-10+,15-14+,16-13+,17-8+
InChIKeyLLCPKKBZPGLEFW-PCYAUXHLSA-N
XLogP4.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.45
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 11-O-tert-butyl 1-O-methyl (2E,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate?
The IUPAC name of 11-O-tert-butyl 1-O-methyl (2E,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate (CID 11381997) is 11-O-tert-butyl 1-O-methyl (2E,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate.
What is the SMILES notation for 11-O-tert-butyl 1-O-methyl (2E,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate?
The canonical SMILES for 11-O-tert-butyl 1-O-methyl (2E,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate is C/C=C(\C=C(C)\C=C\C=C\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,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate?
The InChIKey is LLCPKKBZPGLEFW-PCYAUXHLSA-N. The full InChI is InChI=1S/C20H28O4/c1-8-17(19(22)24-20(4,5)6)14-15(2)12-10-9-11-13-16(3)18(21)23-7/h8-14H,1-7H3/b11-9+,12-10+,15-14+,16-13+,17-8+.
What are the key properties of 11-O-tert-butyl 1-O-methyl (2E,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate?
11-O-tert-butyl 1-O-methyl (2E,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate has a molecular weight of 332.44 g/mol, XLogP of 4.45, 6 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,4E,6E,8E,10E)-10-ethylidene-2,8-dimethylundeca-2,4,6,8-tetraenedioate is sourced from PubChem (CID 11381997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).