2-[(2Z,6Z)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]oxane

C20H34O3 — CID 88631104

IUPAC2-[(2Z,6Z)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]oxane
SMILESC/C(=C/COC1CCCCO1)CC/C=C(/C)CCC1OC1(C)C
InChIInChI=1S/C20H34O3/c1-16(11-12-18-20(3,4)23-18)8-7-9-17(2)13-15-22-19-10-5-6-14-21-19/h8,13,18-19H,5-7,9-12,14-15H2,1-4H3/b16-8-,17-13-
InChIKeyRPRJRZGAZUPOKX-SDLAUVPTSA-N
MW322.49 g/mol
LogP5.16
Rot. Bonds9

About 2-[(2Z,6Z)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]oxane

2-[(2Z,6Z)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]oxane (PubChem CID 88631104) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2-[(2Z,6Z)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]oxane.

Molecular Properties

Compound Name2-[(2Z,6Z)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]oxane
PubChem CID88631104
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name2-[(2Z,6Z)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]oxane
SMILESC/C(=C/COC1CCCCO1)CC/C=C(/C)CCC1OC1(C)C
InChIInChI=1S/C20H34O3/c1-16(11-12-18-20(3,4)23-18)8-7-9-17(2)13-15-22-19-10-5-6-14-21-19/h8,13,18-19H,5-7,9-12,14-15H2,1-4H3/b16-8-,17-13-
InChIKeyRPRJRZGAZUPOKX-SDLAUVPTSA-N
XLogP5.16
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,6Z)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]oxane?
The IUPAC name of 2-[(2Z,6Z)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]oxane (CID 88631104) is 2-[(2Z,6Z)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]oxane.
What is the SMILES notation for 2-[(2Z,6Z)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]oxane?
The canonical SMILES for 2-[(2Z,6Z)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]oxane is C/C(=C/COC1CCCCO1)CC/C=C(/C)CCC1OC1(C)C.
What is the InChIKey of 2-[(2Z,6Z)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]oxane?
The InChIKey is RPRJRZGAZUPOKX-SDLAUVPTSA-N. The full InChI is InChI=1S/C20H34O3/c1-16(11-12-18-20(3,4)23-18)8-7-9-17(2)13-15-22-19-10-5-6-14-21-19/h8,13,18-19H,5-7,9-12,14-15H2,1-4H3/b16-8-,17-13-.
What are the key properties of 2-[(2Z,6Z)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]oxane?
2-[(2Z,6Z)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]oxane has a molecular weight of 322.49 g/mol, XLogP of 5.16, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,6Z)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienoxy]oxane is sourced from PubChem (CID 88631104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).