12-octyldocos-6-en-11-yl 6-(dimethylamino)hexanoate

C38H75NO2 — CID 78156829

IUPAC12-octyldocos-6-en-11-yl 6-(dimethylamino)hexanoate
SMILESCCCCCC=CCCCC(OC(=O)CCCCCN(C)C)C(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C38H75NO2/c1-6-9-12-15-18-20-23-27-32-36(31-26-22-17-14-11-8-3)37(33-28-24-21-19-16-13-10-7-2)41-38(40)34-29-25-30-35-39(4)5/h19,21,36-37H,6-18,20,22-35H2,1-5H3
InChIKeyPQTCOOOXDMXWRU-UHFFFAOYSA-N
MW578.02 g/mol
LogP12.22
Rot. Bonds32

About 12-octyldocos-6-en-11-yl 6-(dimethylamino)hexanoate

12-octyldocos-6-en-11-yl 6-(dimethylamino)hexanoate (PubChem CID 78156829) has the molecular formula C38H75NO2 and a molecular weight of 578.02 g/mol. Its IUPAC name is 12-octyldocos-6-en-11-yl 6-(dimethylamino)hexanoate.

Molecular Properties

Compound Name12-octyldocos-6-en-11-yl 6-(dimethylamino)hexanoate
PubChem CID78156829
Molecular FormulaC38H75NO2
Molecular Weight578.02 g/mol
Exact Mass577.58
IUPAC Name12-octyldocos-6-en-11-yl 6-(dimethylamino)hexanoate
SMILESCCCCCC=CCCCC(OC(=O)CCCCCN(C)C)C(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C38H75NO2/c1-6-9-12-15-18-20-23-27-32-36(31-26-22-17-14-11-8-3)37(33-28-24-21-19-16-13-10-7-2)41-38(40)34-29-25-30-35-39(4)5/h19,21,36-37H,6-18,20,22-35H2,1-5H3
InChIKeyPQTCOOOXDMXWRU-UHFFFAOYSA-N
XLogP12.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.02
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 12-octyldocos-6-en-11-yl 6-(dimethylamino)hexanoate?
The IUPAC name of 12-octyldocos-6-en-11-yl 6-(dimethylamino)hexanoate (CID 78156829) is 12-octyldocos-6-en-11-yl 6-(dimethylamino)hexanoate.
What is the SMILES notation for 12-octyldocos-6-en-11-yl 6-(dimethylamino)hexanoate?
The canonical SMILES for 12-octyldocos-6-en-11-yl 6-(dimethylamino)hexanoate is CCCCCC=CCCCC(OC(=O)CCCCCN(C)C)C(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 12-octyldocos-6-en-11-yl 6-(dimethylamino)hexanoate?
The InChIKey is PQTCOOOXDMXWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H75NO2/c1-6-9-12-15-18-20-23-27-32-36(31-26-22-17-14-11-8-3)37(33-28-24-21-19-16-13-10-7-2)41-38(40)34-29-25-30-35-39(4)5/h19,21,36-37H,6-18,20,22-35H2,1-5H3.
What are the key properties of 12-octyldocos-6-en-11-yl 6-(dimethylamino)hexanoate?
12-octyldocos-6-en-11-yl 6-(dimethylamino)hexanoate has a molecular weight of 578.02 g/mol, XLogP of 12.22, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-octyldocos-6-en-11-yl 6-(dimethylamino)hexanoate is sourced from PubChem (CID 78156829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).