5-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylpentan-1-amine

C39H75NO — CID 78156816

IUPAC5-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylpentan-1-amine
SMILESCCCCCC=CCCCC(CCCC=CCCCCC)C(CCCC=CCCCCC)OCCCCCN(C)C
InChIInChI=1S/C39H75NO/c1-6-9-12-15-18-21-24-28-33-38(34-29-25-22-19-16-13-10-7-2)39(41-37-32-27-31-36-40(4)5)35-30-26-23-20-17-14-11-8-3/h18-23,38-39H,6-17,24-37H2,1-5H3
InChIKeyBYXAVKLZLHGNLD-UHFFFAOYSA-N
MW574.04 g/mol
LogP12.64
Rot. Bonds32

About 5-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylpentan-1-amine

5-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylpentan-1-amine (PubChem CID 78156816) has the molecular formula C39H75NO and a molecular weight of 574.04 g/mol. Its IUPAC name is 5-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylpentan-1-amine.

Molecular Properties

Compound Name5-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylpentan-1-amine
PubChem CID78156816
Molecular FormulaC39H75NO
Molecular Weight574.04 g/mol
Exact Mass573.58
IUPAC Name5-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylpentan-1-amine
SMILESCCCCCC=CCCCC(CCCC=CCCCCC)C(CCCC=CCCCCC)OCCCCCN(C)C
InChIInChI=1S/C39H75NO/c1-6-9-12-15-18-21-24-28-33-38(34-29-25-22-19-16-13-10-7-2)39(41-37-32-27-31-36-40(4)5)35-30-26-23-20-17-14-11-8-3/h18-23,38-39H,6-17,24-37H2,1-5H3
InChIKeyBYXAVKLZLHGNLD-UHFFFAOYSA-N
XLogP12.64
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.04
LogP ≤ 512.64
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 5-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylpentan-1-amine?
The IUPAC name of 5-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylpentan-1-amine (CID 78156816) is 5-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylpentan-1-amine.
What is the SMILES notation for 5-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylpentan-1-amine?
The canonical SMILES for 5-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylpentan-1-amine is CCCCCC=CCCCC(CCCC=CCCCCC)C(CCCC=CCCCCC)OCCCCCN(C)C.
What is the InChIKey of 5-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylpentan-1-amine?
The InChIKey is BYXAVKLZLHGNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H75NO/c1-6-9-12-15-18-21-24-28-33-38(34-29-25-22-19-16-13-10-7-2)39(41-37-32-27-31-36-40(4)5)35-30-26-23-20-17-14-11-8-3/h18-23,38-39H,6-17,24-37H2,1-5H3.
What are the key properties of 5-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylpentan-1-amine?
5-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylpentan-1-amine has a molecular weight of 574.04 g/mol, XLogP of 12.64, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(12-dec-4-enyldocosa-6,16-dien-11-yloxy)-N,N-dimethylpentan-1-amine is sourced from PubChem (CID 78156816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).