2-[(2E,6E)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6,8-trienoxy]oxane

C21H34O2 — CID 11162944

IUPAC2-[(2E,6E)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6,8-trienoxy]oxane
SMILESC=C/C=C(\C)CC/C=C(\CCC=C(C)C)COC1CCCCO1
InChIInChI=1S/C21H34O2/c1-5-10-19(4)12-9-14-20(13-8-11-18(2)3)17-23-21-15-6-7-16-22-21/h5,10-11,14,21H,1,6-9,12-13,15-17H2,2-4H3/b19-10+,20-14+
InChIKeySJEPECRFVTZUGH-GNUCVDFRSA-N
MW318.50 g/mol
LogP6.11
Rot. Bonds10

About 2-[(2E,6E)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6,8-trienoxy]oxane

2-[(2E,6E)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6,8-trienoxy]oxane (PubChem CID 11162944) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 2-[(2E,6E)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6,8-trienoxy]oxane.

Molecular Properties

Compound Name2-[(2E,6E)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6,8-trienoxy]oxane
PubChem CID11162944
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name2-[(2E,6E)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6,8-trienoxy]oxane
SMILESC=C/C=C(\C)CC/C=C(\CCC=C(C)C)COC1CCCCO1
InChIInChI=1S/C21H34O2/c1-5-10-19(4)12-9-14-20(13-8-11-18(2)3)17-23-21-15-6-7-16-22-21/h5,10-11,14,21H,1,6-9,12-13,15-17H2,2-4H3/b19-10+,20-14+
InChIKeySJEPECRFVTZUGH-GNUCVDFRSA-N
XLogP6.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6,8-trienoxy]oxane?
The IUPAC name of 2-[(2E,6E)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6,8-trienoxy]oxane (CID 11162944) is 2-[(2E,6E)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6,8-trienoxy]oxane.
What is the SMILES notation for 2-[(2E,6E)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6,8-trienoxy]oxane?
The canonical SMILES for 2-[(2E,6E)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6,8-trienoxy]oxane is C=C/C=C(\C)CC/C=C(\CCC=C(C)C)COC1CCCCO1.
What is the InChIKey of 2-[(2E,6E)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6,8-trienoxy]oxane?
The InChIKey is SJEPECRFVTZUGH-GNUCVDFRSA-N. The full InChI is InChI=1S/C21H34O2/c1-5-10-19(4)12-9-14-20(13-8-11-18(2)3)17-23-21-15-6-7-16-22-21/h5,10-11,14,21H,1,6-9,12-13,15-17H2,2-4H3/b19-10+,20-14+.
What are the key properties of 2-[(2E,6E)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6,8-trienoxy]oxane?
2-[(2E,6E)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6,8-trienoxy]oxane has a molecular weight of 318.50 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-6-methyl-2-(4-methylpent-3-enyl)nona-2,6,8-trienoxy]oxane is sourced from PubChem (CID 11162944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).