5-[(4E,6E)-8-(2-methoxyethoxymethoxy)-3,3-dimethylocta-4,6-dienyl]-3-methylideneoxolan-2-one

C19H30O5 — CID 11110538

IUPAC5-[(4E,6E)-8-(2-methoxyethoxymethoxy)-3,3-dimethylocta-4,6-dienyl]-3-methylideneoxolan-2-one
SMILESC=C1CC(CCC(C)(C)/C=C/C=C/COCOCCOC)OC1=O
InChIInChI=1S/C19H30O5/c1-16-14-17(24-18(16)20)8-10-19(2,3)9-6-5-7-11-22-15-23-13-12-21-4/h5-7,9,17H,1,8,10-15H2,2-4H3/b7-5+,9-6+
InChIKeySKRKMQVMKDOQIS-PDTNFJSOSA-N
MW338.44 g/mol
LogP3.41
Rot. Bonds12

About 5-[(4E,6E)-8-(2-methoxyethoxymethoxy)-3,3-dimethylocta-4,6-dienyl]-3-methylideneoxolan-2-one

5-[(4E,6E)-8-(2-methoxyethoxymethoxy)-3,3-dimethylocta-4,6-dienyl]-3-methylideneoxolan-2-one (PubChem CID 11110538) has the molecular formula C19H30O5 and a molecular weight of 338.44 g/mol. Its IUPAC name is 5-[(4E,6E)-8-(2-methoxyethoxymethoxy)-3,3-dimethylocta-4,6-dienyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name5-[(4E,6E)-8-(2-methoxyethoxymethoxy)-3,3-dimethylocta-4,6-dienyl]-3-methylideneoxolan-2-one
PubChem CID11110538
Molecular FormulaC19H30O5
Molecular Weight338.44 g/mol
Exact Mass338.21
IUPAC Name5-[(4E,6E)-8-(2-methoxyethoxymethoxy)-3,3-dimethylocta-4,6-dienyl]-3-methylideneoxolan-2-one
SMILESC=C1CC(CCC(C)(C)/C=C/C=C/COCOCCOC)OC1=O
InChIInChI=1S/C19H30O5/c1-16-14-17(24-18(16)20)8-10-19(2,3)9-6-5-7-11-22-15-23-13-12-21-4/h5-7,9,17H,1,8,10-15H2,2-4H3/b7-5+,9-6+
InChIKeySKRKMQVMKDOQIS-PDTNFJSOSA-N
XLogP3.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[(4E,6E)-8-(2-methoxyethoxymethoxy)-3,3-dimethylocta-4,6-dienyl]-3-methylideneoxolan-2-one?
The IUPAC name of 5-[(4E,6E)-8-(2-methoxyethoxymethoxy)-3,3-dimethylocta-4,6-dienyl]-3-methylideneoxolan-2-one (CID 11110538) is 5-[(4E,6E)-8-(2-methoxyethoxymethoxy)-3,3-dimethylocta-4,6-dienyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for 5-[(4E,6E)-8-(2-methoxyethoxymethoxy)-3,3-dimethylocta-4,6-dienyl]-3-methylideneoxolan-2-one?
The canonical SMILES for 5-[(4E,6E)-8-(2-methoxyethoxymethoxy)-3,3-dimethylocta-4,6-dienyl]-3-methylideneoxolan-2-one is C=C1CC(CCC(C)(C)/C=C/C=C/COCOCCOC)OC1=O.
What is the InChIKey of 5-[(4E,6E)-8-(2-methoxyethoxymethoxy)-3,3-dimethylocta-4,6-dienyl]-3-methylideneoxolan-2-one?
The InChIKey is SKRKMQVMKDOQIS-PDTNFJSOSA-N. The full InChI is InChI=1S/C19H30O5/c1-16-14-17(24-18(16)20)8-10-19(2,3)9-6-5-7-11-22-15-23-13-12-21-4/h5-7,9,17H,1,8,10-15H2,2-4H3/b7-5+,9-6+.
What are the key properties of 5-[(4E,6E)-8-(2-methoxyethoxymethoxy)-3,3-dimethylocta-4,6-dienyl]-3-methylideneoxolan-2-one?
5-[(4E,6E)-8-(2-methoxyethoxymethoxy)-3,3-dimethylocta-4,6-dienyl]-3-methylideneoxolan-2-one has a molecular weight of 338.44 g/mol, XLogP of 3.41, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4E,6E)-8-(2-methoxyethoxymethoxy)-3,3-dimethylocta-4,6-dienyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 11110538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).