2-[(2E,4E)-8-methoxy-3-methyl-6-propoxynona-2,4-dienyl]-3,5,6-trimethyloxane

C22H40O3 — CID 134550327

IUPAC2-[(2E,4E)-8-methoxy-3-methyl-6-propoxynona-2,4-dienyl]-3,5,6-trimethyloxane
SMILESCCCOC(/C=C/C(C)=C/CC1OC(C)C(C)CC1C)CC(C)OC
InChIInChI=1S/C22H40O3/c1-8-13-24-21(15-19(5)23-7)11-9-16(2)10-12-22-18(4)14-17(3)20(6)25-22/h9-11,17-22H,8,12-15H2,1-7H3/b11-9+,16-10+
InChIKeyDDWJGDVRNICIEU-VZNDOJKJSA-N
MW352.56 g/mol
LogP5.55
Rot. Bonds10

About 2-[(2E,4E)-8-methoxy-3-methyl-6-propoxynona-2,4-dienyl]-3,5,6-trimethyloxane

2-[(2E,4E)-8-methoxy-3-methyl-6-propoxynona-2,4-dienyl]-3,5,6-trimethyloxane (PubChem CID 134550327) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 2-[(2E,4E)-8-methoxy-3-methyl-6-propoxynona-2,4-dienyl]-3,5,6-trimethyloxane.

Molecular Properties

Compound Name2-[(2E,4E)-8-methoxy-3-methyl-6-propoxynona-2,4-dienyl]-3,5,6-trimethyloxane
PubChem CID134550327
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name2-[(2E,4E)-8-methoxy-3-methyl-6-propoxynona-2,4-dienyl]-3,5,6-trimethyloxane
SMILESCCCOC(/C=C/C(C)=C/CC1OC(C)C(C)CC1C)CC(C)OC
InChIInChI=1S/C22H40O3/c1-8-13-24-21(15-19(5)23-7)11-9-16(2)10-12-22-18(4)14-17(3)20(6)25-22/h9-11,17-22H,8,12-15H2,1-7H3/b11-9+,16-10+
InChIKeyDDWJGDVRNICIEU-VZNDOJKJSA-N
XLogP5.55
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4E)-8-methoxy-3-methyl-6-propoxynona-2,4-dienyl]-3,5,6-trimethyloxane?
The IUPAC name of 2-[(2E,4E)-8-methoxy-3-methyl-6-propoxynona-2,4-dienyl]-3,5,6-trimethyloxane (CID 134550327) is 2-[(2E,4E)-8-methoxy-3-methyl-6-propoxynona-2,4-dienyl]-3,5,6-trimethyloxane.
What is the SMILES notation for 2-[(2E,4E)-8-methoxy-3-methyl-6-propoxynona-2,4-dienyl]-3,5,6-trimethyloxane?
The canonical SMILES for 2-[(2E,4E)-8-methoxy-3-methyl-6-propoxynona-2,4-dienyl]-3,5,6-trimethyloxane is CCCOC(/C=C/C(C)=C/CC1OC(C)C(C)CC1C)CC(C)OC.
What is the InChIKey of 2-[(2E,4E)-8-methoxy-3-methyl-6-propoxynona-2,4-dienyl]-3,5,6-trimethyloxane?
The InChIKey is DDWJGDVRNICIEU-VZNDOJKJSA-N. The full InChI is InChI=1S/C22H40O3/c1-8-13-24-21(15-19(5)23-7)11-9-16(2)10-12-22-18(4)14-17(3)20(6)25-22/h9-11,17-22H,8,12-15H2,1-7H3/b11-9+,16-10+.
What are the key properties of 2-[(2E,4E)-8-methoxy-3-methyl-6-propoxynona-2,4-dienyl]-3,5,6-trimethyloxane?
2-[(2E,4E)-8-methoxy-3-methyl-6-propoxynona-2,4-dienyl]-3,5,6-trimethyloxane has a molecular weight of 352.56 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4E)-8-methoxy-3-methyl-6-propoxynona-2,4-dienyl]-3,5,6-trimethyloxane is sourced from PubChem (CID 134550327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).