5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2,2-dimethylhepta-3,5-dienyl]-3-methylideneoxolan-2-one

C18H28O5 — CID 10903433

IUPAC5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2,2-dimethylhepta-3,5-dienyl]-3-methylideneoxolan-2-one
SMILESC=C1CC(CC(C)(C)/C=C/C=C/COCOCCOC)OC1=O
InChIInChI=1S/C18H28O5/c1-15-12-16(23-17(15)19)13-18(2,3)8-6-5-7-9-21-14-22-11-10-20-4/h5-8,16H,1,9-14H2,2-4H3/b7-5+,8-6+
InChIKeyBJGLUDMZTOTSOJ-KQQUZDAGSA-N
MW324.42 g/mol
LogP3.02
Rot. Bonds11

About 5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2,2-dimethylhepta-3,5-dienyl]-3-methylideneoxolan-2-one

5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2,2-dimethylhepta-3,5-dienyl]-3-methylideneoxolan-2-one (PubChem CID 10903433) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is 5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2,2-dimethylhepta-3,5-dienyl]-3-methylideneoxolan-2-one.

Molecular Properties

Compound Name5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2,2-dimethylhepta-3,5-dienyl]-3-methylideneoxolan-2-one
PubChem CID10903433
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2,2-dimethylhepta-3,5-dienyl]-3-methylideneoxolan-2-one
SMILESC=C1CC(CC(C)(C)/C=C/C=C/COCOCCOC)OC1=O
InChIInChI=1S/C18H28O5/c1-15-12-16(23-17(15)19)13-18(2,3)8-6-5-7-9-21-14-22-11-10-20-4/h5-8,16H,1,9-14H2,2-4H3/b7-5+,8-6+
InChIKeyBJGLUDMZTOTSOJ-KQQUZDAGSA-N
XLogP3.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.02
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-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2,2-dimethylhepta-3,5-dienyl]-3-methylideneoxolan-2-one?
The IUPAC name of 5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2,2-dimethylhepta-3,5-dienyl]-3-methylideneoxolan-2-one (CID 10903433) is 5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2,2-dimethylhepta-3,5-dienyl]-3-methylideneoxolan-2-one.
What is the SMILES notation for 5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2,2-dimethylhepta-3,5-dienyl]-3-methylideneoxolan-2-one?
The canonical SMILES for 5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2,2-dimethylhepta-3,5-dienyl]-3-methylideneoxolan-2-one is C=C1CC(CC(C)(C)/C=C/C=C/COCOCCOC)OC1=O.
What is the InChIKey of 5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2,2-dimethylhepta-3,5-dienyl]-3-methylideneoxolan-2-one?
The InChIKey is BJGLUDMZTOTSOJ-KQQUZDAGSA-N. The full InChI is InChI=1S/C18H28O5/c1-15-12-16(23-17(15)19)13-18(2,3)8-6-5-7-9-21-14-22-11-10-20-4/h5-8,16H,1,9-14H2,2-4H3/b7-5+,8-6+.
What are the key properties of 5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2,2-dimethylhepta-3,5-dienyl]-3-methylideneoxolan-2-one?
5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2,2-dimethylhepta-3,5-dienyl]-3-methylideneoxolan-2-one has a molecular weight of 324.42 g/mol, XLogP of 3.02, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,5E)-7-(2-methoxyethoxymethoxy)-2,2-dimethylhepta-3,5-dienyl]-3-methylideneoxolan-2-one is sourced from PubChem (CID 10903433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).