2-[5,5-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]oxolan-2-yl]-N,N-dimethylethanamine

C44H77NO — CID 70802636

IUPAC2-[5,5-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]oxolan-2-yl]-N,N-dimethylethanamine
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCC1(CCCCC/C=C\C/C=C\C/C=C\CCCCC)CCC(CCN(C)C)O1
InChIInChI=1S/C44H77NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-44(41-37-43(46-44)38-42-45(3)4)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,25-28,43H,5-12,17-18,23-24,29-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-,27-25-,28-26-
InChIKeyUPXBVYARMAWCBM-UEADRGIISA-N
MW636.11 g/mol
LogP13.82
Rot. Bonds31

About 2-[5,5-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]oxolan-2-yl]-N,N-dimethylethanamine

2-[5,5-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]oxolan-2-yl]-N,N-dimethylethanamine (PubChem CID 70802636) has the molecular formula C44H77NO and a molecular weight of 636.11 g/mol. Its IUPAC name is 2-[5,5-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]oxolan-2-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5,5-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]oxolan-2-yl]-N,N-dimethylethanamine
PubChem CID70802636
Molecular FormulaC44H77NO
Molecular Weight636.11 g/mol
Exact Mass635.60
IUPAC Name2-[5,5-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]oxolan-2-yl]-N,N-dimethylethanamine
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCC1(CCCCC/C=C\C/C=C\C/C=C\CCCCC)CCC(CCN(C)C)O1
InChIInChI=1S/C44H77NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-44(41-37-43(46-44)38-42-45(3)4)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,25-28,43H,5-12,17-18,23-24,29-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-,27-25-,28-26-
InChIKeyUPXBVYARMAWCBM-UEADRGIISA-N
XLogP13.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.11
LogP ≤ 513.82
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-[5,5-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]oxolan-2-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5,5-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]oxolan-2-yl]-N,N-dimethylethanamine (CID 70802636) is 2-[5,5-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]oxolan-2-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5,5-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]oxolan-2-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5,5-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]oxolan-2-yl]-N,N-dimethylethanamine is CCCCC/C=C\C/C=C\C/C=C\CCCCCC1(CCCCC/C=C\C/C=C\C/C=C\CCCCC)CCC(CCN(C)C)O1.
What is the InChIKey of 2-[5,5-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]oxolan-2-yl]-N,N-dimethylethanamine?
The InChIKey is UPXBVYARMAWCBM-UEADRGIISA-N. The full InChI is InChI=1S/C44H77NO/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-44(41-37-43(46-44)38-42-45(3)4)40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,25-28,43H,5-12,17-18,23-24,29-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-,27-25-,28-26-.
What are the key properties of 2-[5,5-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]oxolan-2-yl]-N,N-dimethylethanamine?
2-[5,5-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]oxolan-2-yl]-N,N-dimethylethanamine has a molecular weight of 636.11 g/mol, XLogP of 13.82, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5,5-bis[(6Z,9Z,12Z)-octadeca-6,9,12-trienyl]oxolan-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 70802636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).