ethyl (7E,9E)-4-hydroxy-11-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-methylideneundeca-7,9-dienoate

C20H34O6 — CID 11728373

IUPACethyl (7E,9E)-4-hydroxy-11-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-methylideneundeca-7,9-dienoate
SMILESC=C(CC(O)CC(C)(C)/C=C/C=C/COCOCCOC)C(=O)OCC
InChIInChI=1S/C20H34O6/c1-6-26-19(22)17(2)14-18(21)15-20(3,4)10-8-7-9-11-24-16-25-13-12-23-5/h7-10,18,21H,2,6,11-16H2,1,3-5H3/b9-7+,10-8+
InChIKeyXSHREUFPBAMMAW-FIFLTTCUSA-N
MW370.49 g/mol
LogP3.02
Rot. Bonds15

About ethyl (7E,9E)-4-hydroxy-11-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-methylideneundeca-7,9-dienoate

ethyl (7E,9E)-4-hydroxy-11-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-methylideneundeca-7,9-dienoate (PubChem CID 11728373) has the molecular formula C20H34O6 and a molecular weight of 370.49 g/mol. Its IUPAC name is ethyl (7E,9E)-4-hydroxy-11-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-methylideneundeca-7,9-dienoate.

Molecular Properties

Compound Nameethyl (7E,9E)-4-hydroxy-11-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-methylideneundeca-7,9-dienoate
PubChem CID11728373
Molecular FormulaC20H34O6
Molecular Weight370.49 g/mol
Exact Mass370.24
IUPAC Nameethyl (7E,9E)-4-hydroxy-11-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-methylideneundeca-7,9-dienoate
SMILESC=C(CC(O)CC(C)(C)/C=C/C=C/COCOCCOC)C(=O)OCC
InChIInChI=1S/C20H34O6/c1-6-26-19(22)17(2)14-18(21)15-20(3,4)10-8-7-9-11-24-16-25-13-12-23-5/h7-10,18,21H,2,6,11-16H2,1,3-5H3/b9-7+,10-8+
InChIKeyXSHREUFPBAMMAW-FIFLTTCUSA-N
XLogP3.02
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 ethyl (7E,9E)-4-hydroxy-11-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-methylideneundeca-7,9-dienoate?
The IUPAC name of ethyl (7E,9E)-4-hydroxy-11-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-methylideneundeca-7,9-dienoate (CID 11728373) is ethyl (7E,9E)-4-hydroxy-11-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-methylideneundeca-7,9-dienoate.
What is the SMILES notation for ethyl (7E,9E)-4-hydroxy-11-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-methylideneundeca-7,9-dienoate?
The canonical SMILES for ethyl (7E,9E)-4-hydroxy-11-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-methylideneundeca-7,9-dienoate is C=C(CC(O)CC(C)(C)/C=C/C=C/COCOCCOC)C(=O)OCC.
What is the InChIKey of ethyl (7E,9E)-4-hydroxy-11-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-methylideneundeca-7,9-dienoate?
The InChIKey is XSHREUFPBAMMAW-FIFLTTCUSA-N. The full InChI is InChI=1S/C20H34O6/c1-6-26-19(22)17(2)14-18(21)15-20(3,4)10-8-7-9-11-24-16-25-13-12-23-5/h7-10,18,21H,2,6,11-16H2,1,3-5H3/b9-7+,10-8+.
What are the key properties of ethyl (7E,9E)-4-hydroxy-11-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-methylideneundeca-7,9-dienoate?
ethyl (7E,9E)-4-hydroxy-11-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-methylideneundeca-7,9-dienoate has a molecular weight of 370.49 g/mol, XLogP of 3.02, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7E,9E)-4-hydroxy-11-(2-methoxyethoxymethoxy)-6,6-dimethyl-2-methylideneundeca-7,9-dienoate is sourced from PubChem (CID 11728373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).