2-[4-[4-(oxiran-2-yl)non-1-en-4-yloxy]non-1-en-4-yl]oxirane

C22H38O3 — CID 87783987

IUPAC2-[4-[4-(oxiran-2-yl)non-1-en-4-yloxy]non-1-en-4-yl]oxirane
SMILESC=CCC(CCCCC)(OC(CC=C)(CCCCC)C1CO1)C1CO1
InChIInChI=1S/C22H38O3/c1-5-9-11-15-21(13-7-3,19-17-23-19)25-22(14-8-4,20-18-24-20)16-12-10-6-2/h7-8,19-20H,3-6,9-18H2,1-2H3
InChIKeyJAUGYYVSDKEUIP-UHFFFAOYSA-N
MW350.54 g/mol
LogP5.59
Rot. Bonds16

About 2-[4-[4-(oxiran-2-yl)non-1-en-4-yloxy]non-1-en-4-yl]oxirane

2-[4-[4-(oxiran-2-yl)non-1-en-4-yloxy]non-1-en-4-yl]oxirane (PubChem CID 87783987) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is 2-[4-[4-(oxiran-2-yl)non-1-en-4-yloxy]non-1-en-4-yl]oxirane.

Molecular Properties

Compound Name2-[4-[4-(oxiran-2-yl)non-1-en-4-yloxy]non-1-en-4-yl]oxirane
PubChem CID87783987
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name2-[4-[4-(oxiran-2-yl)non-1-en-4-yloxy]non-1-en-4-yl]oxirane
SMILESC=CCC(CCCCC)(OC(CC=C)(CCCCC)C1CO1)C1CO1
InChIInChI=1S/C22H38O3/c1-5-9-11-15-21(13-7-3,19-17-23-19)25-22(14-8-4,20-18-24-20)16-12-10-6-2/h7-8,19-20H,3-6,9-18H2,1-2H3
InChIKeyJAUGYYVSDKEUIP-UHFFFAOYSA-N
XLogP5.59
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[4-[4-(oxiran-2-yl)non-1-en-4-yloxy]non-1-en-4-yl]oxirane?
The IUPAC name of 2-[4-[4-(oxiran-2-yl)non-1-en-4-yloxy]non-1-en-4-yl]oxirane (CID 87783987) is 2-[4-[4-(oxiran-2-yl)non-1-en-4-yloxy]non-1-en-4-yl]oxirane.
What is the SMILES notation for 2-[4-[4-(oxiran-2-yl)non-1-en-4-yloxy]non-1-en-4-yl]oxirane?
The canonical SMILES for 2-[4-[4-(oxiran-2-yl)non-1-en-4-yloxy]non-1-en-4-yl]oxirane is C=CCC(CCCCC)(OC(CC=C)(CCCCC)C1CO1)C1CO1.
What is the InChIKey of 2-[4-[4-(oxiran-2-yl)non-1-en-4-yloxy]non-1-en-4-yl]oxirane?
The InChIKey is JAUGYYVSDKEUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-5-9-11-15-21(13-7-3,19-17-23-19)25-22(14-8-4,20-18-24-20)16-12-10-6-2/h7-8,19-20H,3-6,9-18H2,1-2H3.
What are the key properties of 2-[4-[4-(oxiran-2-yl)non-1-en-4-yloxy]non-1-en-4-yl]oxirane?
2-[4-[4-(oxiran-2-yl)non-1-en-4-yloxy]non-1-en-4-yl]oxirane has a molecular weight of 350.54 g/mol, XLogP of 5.59, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(oxiran-2-yl)non-1-en-4-yloxy]non-1-en-4-yl]oxirane is sourced from PubChem (CID 87783987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).