methyl (2E,4Z,6Z,8E)-11-(3-ethenyl-2-methyloxiran-2-yl)-3,4-dimethoxy-6,9,10-trimethylundeca-2,4,6,8-tetraenoate

C22H32O5 — CID 10090950

IUPACmethyl (2E,4Z,6Z,8E)-11-(3-ethenyl-2-methyloxiran-2-yl)-3,4-dimethoxy-6,9,10-trimethylundeca-2,4,6,8-tetraenoate
SMILESC=CC1OC1(C)CC(C)/C(C)=C/C=C(C)\C=C(OC)\C(=C/C(=O)OC)OC
InChIInChI=1S/C22H32O5/c1-9-20-22(5,27-20)14-17(4)16(3)11-10-15(2)12-18(24-6)19(25-7)13-21(23)26-8/h9-13,17,20H,1,14H2,2-8H3/b15-10-,16-11+,18-12-,19-13+
InChIKeyXIKGETOZQXNXHV-CPFPKWEUSA-N
MW376.49 g/mol
LogP4.48
Rot. Bonds10

About methyl (2E,4Z,6Z,8E)-11-(3-ethenyl-2-methyloxiran-2-yl)-3,4-dimethoxy-6,9,10-trimethylundeca-2,4,6,8-tetraenoate

methyl (2E,4Z,6Z,8E)-11-(3-ethenyl-2-methyloxiran-2-yl)-3,4-dimethoxy-6,9,10-trimethylundeca-2,4,6,8-tetraenoate (PubChem CID 10090950) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is methyl (2E,4Z,6Z,8E)-11-(3-ethenyl-2-methyloxiran-2-yl)-3,4-dimethoxy-6,9,10-trimethylundeca-2,4,6,8-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,4Z,6Z,8E)-11-(3-ethenyl-2-methyloxiran-2-yl)-3,4-dimethoxy-6,9,10-trimethylundeca-2,4,6,8-tetraenoate
PubChem CID10090950
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Namemethyl (2E,4Z,6Z,8E)-11-(3-ethenyl-2-methyloxiran-2-yl)-3,4-dimethoxy-6,9,10-trimethylundeca-2,4,6,8-tetraenoate
SMILESC=CC1OC1(C)CC(C)/C(C)=C/C=C(C)\C=C(OC)\C(=C/C(=O)OC)OC
InChIInChI=1S/C22H32O5/c1-9-20-22(5,27-20)14-17(4)16(3)11-10-15(2)12-18(24-6)19(25-7)13-21(23)26-8/h9-13,17,20H,1,14H2,2-8H3/b15-10-,16-11+,18-12-,19-13+
InChIKeyXIKGETOZQXNXHV-CPFPKWEUSA-N
XLogP4.48
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,4Z,6Z,8E)-11-(3-ethenyl-2-methyloxiran-2-yl)-3,4-dimethoxy-6,9,10-trimethylundeca-2,4,6,8-tetraenoate?
The IUPAC name of methyl (2E,4Z,6Z,8E)-11-(3-ethenyl-2-methyloxiran-2-yl)-3,4-dimethoxy-6,9,10-trimethylundeca-2,4,6,8-tetraenoate (CID 10090950) is methyl (2E,4Z,6Z,8E)-11-(3-ethenyl-2-methyloxiran-2-yl)-3,4-dimethoxy-6,9,10-trimethylundeca-2,4,6,8-tetraenoate.
What is the SMILES notation for methyl (2E,4Z,6Z,8E)-11-(3-ethenyl-2-methyloxiran-2-yl)-3,4-dimethoxy-6,9,10-trimethylundeca-2,4,6,8-tetraenoate?
The canonical SMILES for methyl (2E,4Z,6Z,8E)-11-(3-ethenyl-2-methyloxiran-2-yl)-3,4-dimethoxy-6,9,10-trimethylundeca-2,4,6,8-tetraenoate is C=CC1OC1(C)CC(C)/C(C)=C/C=C(C)\C=C(OC)\C(=C/C(=O)OC)OC.
What is the InChIKey of methyl (2E,4Z,6Z,8E)-11-(3-ethenyl-2-methyloxiran-2-yl)-3,4-dimethoxy-6,9,10-trimethylundeca-2,4,6,8-tetraenoate?
The InChIKey is XIKGETOZQXNXHV-CPFPKWEUSA-N. The full InChI is InChI=1S/C22H32O5/c1-9-20-22(5,27-20)14-17(4)16(3)11-10-15(2)12-18(24-6)19(25-7)13-21(23)26-8/h9-13,17,20H,1,14H2,2-8H3/b15-10-,16-11+,18-12-,19-13+.
What are the key properties of methyl (2E,4Z,6Z,8E)-11-(3-ethenyl-2-methyloxiran-2-yl)-3,4-dimethoxy-6,9,10-trimethylundeca-2,4,6,8-tetraenoate?
methyl (2E,4Z,6Z,8E)-11-(3-ethenyl-2-methyloxiran-2-yl)-3,4-dimethoxy-6,9,10-trimethylundeca-2,4,6,8-tetraenoate has a molecular weight of 376.49 g/mol, XLogP of 4.48, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4Z,6Z,8E)-11-(3-ethenyl-2-methyloxiran-2-yl)-3,4-dimethoxy-6,9,10-trimethylundeca-2,4,6,8-tetraenoate is sourced from PubChem (CID 10090950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).