2-[(2E,6E)-10-iodo-3,7-dimethyldeca-2,6-dienoxy]oxane

C17H29IO2 — CID 138963664

IUPAC2-[(2E,6E)-10-iodo-3,7-dimethyldeca-2,6-dienoxy]oxane
SMILESC/C(=C\COC1CCCCO1)CC/C=C(\C)CCCI
InChIInChI=1S/C17H29IO2/c1-15(9-6-12-18)7-5-8-16(2)11-14-20-17-10-3-4-13-19-17/h7,11,17H,3-6,8-10,12-14H2,1-2H3/b15-7+,16-11+
InChIKeyJETKJONMHGZVLJ-MNBXHXLRSA-N
MW392.32 g/mol
LogP5.42
Rot. Bonds9

About 2-[(2E,6E)-10-iodo-3,7-dimethyldeca-2,6-dienoxy]oxane

2-[(2E,6E)-10-iodo-3,7-dimethyldeca-2,6-dienoxy]oxane (PubChem CID 138963664) has the molecular formula C17H29IO2 and a molecular weight of 392.32 g/mol. Its IUPAC name is 2-[(2E,6E)-10-iodo-3,7-dimethyldeca-2,6-dienoxy]oxane.

Molecular Properties

Compound Name2-[(2E,6E)-10-iodo-3,7-dimethyldeca-2,6-dienoxy]oxane
PubChem CID138963664
Molecular FormulaC17H29IO2
Molecular Weight392.32 g/mol
Exact Mass392.12
IUPAC Name2-[(2E,6E)-10-iodo-3,7-dimethyldeca-2,6-dienoxy]oxane
SMILESC/C(=C\COC1CCCCO1)CC/C=C(\C)CCCI
InChIInChI=1S/C17H29IO2/c1-15(9-6-12-18)7-5-8-16(2)11-14-20-17-10-3-4-13-19-17/h7,11,17H,3-6,8-10,12-14H2,1-2H3/b15-7+,16-11+
InChIKeyJETKJONMHGZVLJ-MNBXHXLRSA-N
XLogP5.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.32
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-10-iodo-3,7-dimethyldeca-2,6-dienoxy]oxane?
The IUPAC name of 2-[(2E,6E)-10-iodo-3,7-dimethyldeca-2,6-dienoxy]oxane (CID 138963664) is 2-[(2E,6E)-10-iodo-3,7-dimethyldeca-2,6-dienoxy]oxane.
What is the SMILES notation for 2-[(2E,6E)-10-iodo-3,7-dimethyldeca-2,6-dienoxy]oxane?
The canonical SMILES for 2-[(2E,6E)-10-iodo-3,7-dimethyldeca-2,6-dienoxy]oxane is C/C(=C\COC1CCCCO1)CC/C=C(\C)CCCI.
What is the InChIKey of 2-[(2E,6E)-10-iodo-3,7-dimethyldeca-2,6-dienoxy]oxane?
The InChIKey is JETKJONMHGZVLJ-MNBXHXLRSA-N. The full InChI is InChI=1S/C17H29IO2/c1-15(9-6-12-18)7-5-8-16(2)11-14-20-17-10-3-4-13-19-17/h7,11,17H,3-6,8-10,12-14H2,1-2H3/b15-7+,16-11+.
What are the key properties of 2-[(2E,6E)-10-iodo-3,7-dimethyldeca-2,6-dienoxy]oxane?
2-[(2E,6E)-10-iodo-3,7-dimethyldeca-2,6-dienoxy]oxane has a molecular weight of 392.32 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-10-iodo-3,7-dimethyldeca-2,6-dienoxy]oxane is sourced from PubChem (CID 138963664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).