2-[(9E,11E)-hexadeca-9,11-dienoxy]oxane

C21H38O2 — CID 11056382

IUPAC2-[(9E,11E)-hexadeca-9,11-dienoxy]oxane
SMILESCCCC/C=C/C=C/CCCCCCCCOC1CCCCO1
InChIInChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-21-18-15-17-20-23-21/h5-8,21H,2-4,9-20H2,1H3/b6-5+,8-7+
InChIKeySSTUPPBKNZKNLX-BSWSSELBSA-N
MW322.53 g/mol
LogP6.56
Rot. Bonds14

About 2-[(9E,11E)-hexadeca-9,11-dienoxy]oxane

2-[(9E,11E)-hexadeca-9,11-dienoxy]oxane (PubChem CID 11056382) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is 2-[(9E,11E)-hexadeca-9,11-dienoxy]oxane.

Molecular Properties

Compound Name2-[(9E,11E)-hexadeca-9,11-dienoxy]oxane
PubChem CID11056382
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name2-[(9E,11E)-hexadeca-9,11-dienoxy]oxane
SMILESCCCC/C=C/C=C/CCCCCCCCOC1CCCCO1
InChIInChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-21-18-15-17-20-23-21/h5-8,21H,2-4,9-20H2,1H3/b6-5+,8-7+
InChIKeySSTUPPBKNZKNLX-BSWSSELBSA-N
XLogP6.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(9E,11E)-hexadeca-9,11-dienoxy]oxane?
The IUPAC name of 2-[(9E,11E)-hexadeca-9,11-dienoxy]oxane (CID 11056382) is 2-[(9E,11E)-hexadeca-9,11-dienoxy]oxane.
What is the SMILES notation for 2-[(9E,11E)-hexadeca-9,11-dienoxy]oxane?
The canonical SMILES for 2-[(9E,11E)-hexadeca-9,11-dienoxy]oxane is CCCC/C=C/C=C/CCCCCCCCOC1CCCCO1.
What is the InChIKey of 2-[(9E,11E)-hexadeca-9,11-dienoxy]oxane?
The InChIKey is SSTUPPBKNZKNLX-BSWSSELBSA-N. The full InChI is InChI=1S/C21H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-21-18-15-17-20-23-21/h5-8,21H,2-4,9-20H2,1H3/b6-5+,8-7+.
What are the key properties of 2-[(9E,11E)-hexadeca-9,11-dienoxy]oxane?
2-[(9E,11E)-hexadeca-9,11-dienoxy]oxane has a molecular weight of 322.53 g/mol, XLogP of 6.56, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9E,11E)-hexadeca-9,11-dienoxy]oxane is sourced from PubChem (CID 11056382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).