2-[3,3-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclopentyl]-N,N-dimethylethanamine

C43H79NO2 — CID 58069883

IUPAC2-[3,3-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclopentyl]-N,N-dimethylethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCOC1(OCCCCCCC/C=C\C/C=C\CCCCC)CCC(CCN(C)C)C1
InChIInChI=1S/C43H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-45-43(37-35-42(41-43)36-38-44(3)4)46-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyBIIXWLOOBPWXQQ-KWXKLSQISA-N
MW642.11 g/mol
LogP13.31
Rot. Bonds33

About 2-[3,3-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclopentyl]-N,N-dimethylethanamine

2-[3,3-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclopentyl]-N,N-dimethylethanamine (PubChem CID 58069883) has the molecular formula C43H79NO2 and a molecular weight of 642.11 g/mol. Its IUPAC name is 2-[3,3-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclopentyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3,3-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclopentyl]-N,N-dimethylethanamine
PubChem CID58069883
Molecular FormulaC43H79NO2
Molecular Weight642.11 g/mol
Exact Mass641.61
IUPAC Name2-[3,3-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclopentyl]-N,N-dimethylethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCOC1(OCCCCCCC/C=C\C/C=C\CCCCC)CCC(CCN(C)C)C1
InChIInChI=1S/C43H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-45-43(37-35-42(41-43)36-38-44(3)4)46-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
InChIKeyBIIXWLOOBPWXQQ-KWXKLSQISA-N
XLogP13.31
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.11
LogP ≤ 513.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclopentyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[3,3-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclopentyl]-N,N-dimethylethanamine (CID 58069883) is 2-[3,3-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclopentyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3,3-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclopentyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3,3-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclopentyl]-N,N-dimethylethanamine is CCCCC/C=C\C/C=C\CCCCCCCOC1(OCCCCCCC/C=C\C/C=C\CCCCC)CCC(CCN(C)C)C1.
What is the InChIKey of 2-[3,3-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclopentyl]-N,N-dimethylethanamine?
The InChIKey is BIIXWLOOBPWXQQ-KWXKLSQISA-N. The full InChI is InChI=1S/C43H79NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-45-43(37-35-42(41-43)36-38-44(3)4)46-40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,42H,5-12,17-18,23-41H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.
What are the key properties of 2-[3,3-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclopentyl]-N,N-dimethylethanamine?
2-[3,3-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclopentyl]-N,N-dimethylethanamine has a molecular weight of 642.11 g/mol, XLogP of 13.31, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclopentyl]-N,N-dimethylethanamine is sourced from PubChem (CID 58069883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).