2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-8-methyl-1-oxa-8-azaspiro[4.5]decane

C43H77NO — CID 155130233

IUPAC2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-8-methyl-1-oxa-8-azaspiro[4.5]decane
SMILESCCCCC/C=C\C/C=C\CCCCCCCC1CC2(CCN(C)CC2)OC1CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C43H77NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41-40-43(36-38-44(3)39-37-43)45-42(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41-42H,4-11,16-17,22-40H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyANSNLSBJXJKIPG-QYCRHRGJSA-N
MW624.09 g/mol
LogP13.48
Rot. Bonds28

About 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-8-methyl-1-oxa-8-azaspiro[4.5]decane

2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-8-methyl-1-oxa-8-azaspiro[4.5]decane (PubChem CID 155130233) has the molecular formula C43H77NO and a molecular weight of 624.09 g/mol. Its IUPAC name is 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-8-methyl-1-oxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-8-methyl-1-oxa-8-azaspiro[4.5]decane
PubChem CID155130233
Molecular FormulaC43H77NO
Molecular Weight624.09 g/mol
Exact Mass623.60
IUPAC Name2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-8-methyl-1-oxa-8-azaspiro[4.5]decane
SMILESCCCCC/C=C\C/C=C\CCCCCCCC1CC2(CCN(C)CC2)OC1CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C43H77NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41-40-43(36-38-44(3)39-37-43)45-42(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41-42H,4-11,16-17,22-40H2,1-3H3/b14-12-,15-13-,20-18-,21-19-
InChIKeyANSNLSBJXJKIPG-QYCRHRGJSA-N
XLogP13.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.09
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-8-methyl-1-oxa-8-azaspiro[4.5]decane?
The IUPAC name of 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-8-methyl-1-oxa-8-azaspiro[4.5]decane (CID 155130233) is 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-8-methyl-1-oxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-8-methyl-1-oxa-8-azaspiro[4.5]decane?
The canonical SMILES for 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-8-methyl-1-oxa-8-azaspiro[4.5]decane is CCCCC/C=C\C/C=C\CCCCCCCC1CC2(CCN(C)CC2)OC1CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-8-methyl-1-oxa-8-azaspiro[4.5]decane?
The InChIKey is ANSNLSBJXJKIPG-QYCRHRGJSA-N. The full InChI is InChI=1S/C43H77NO/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41-40-43(36-38-44(3)39-37-43)45-42(41)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,41-42H,4-11,16-17,22-40H2,1-3H3/b14-12-,15-13-,20-18-,21-19-.
What are the key properties of 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-8-methyl-1-oxa-8-azaspiro[4.5]decane?
2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-8-methyl-1-oxa-8-azaspiro[4.5]decane has a molecular weight of 624.09 g/mol, XLogP of 13.48, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(8Z,11Z)-heptadeca-8,11-dienyl]-8-methyl-1-oxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 155130233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).