(9-ethyl-9-methylundecyl) 3-(dioctylamino)propanoate

C33H67NO2 — CID 178167149

IUPAC(9-ethyl-9-methylundecyl) 3-(dioctylamino)propanoate
SMILESCCCCCCCCN(CCCCCCCC)CCC(=O)OCCCCCCCCC(C)(CC)CC
InChIInChI=1S/C33H67NO2/c1-6-10-12-14-19-23-28-34(29-24-20-15-13-11-7-2)30-26-32(35)36-31-25-21-17-16-18-22-27-33(5,8-3)9-4/h6-31H2,1-5H3
InChIKeyCPNIRALIXYAELV-UHFFFAOYSA-N
MW509.90 g/mol
LogP10.50
Rot. Bonds28

About (9-ethyl-9-methylundecyl) 3-(dioctylamino)propanoate

(9-ethyl-9-methylundecyl) 3-(dioctylamino)propanoate (PubChem CID 178167149) has the molecular formula C33H67NO2 and a molecular weight of 509.90 g/mol. Its IUPAC name is (9-ethyl-9-methylundecyl) 3-(dioctylamino)propanoate.

Molecular Properties

Compound Name(9-ethyl-9-methylundecyl) 3-(dioctylamino)propanoate
PubChem CID178167149
Molecular FormulaC33H67NO2
Molecular Weight509.90 g/mol
Exact Mass509.52
IUPAC Name(9-ethyl-9-methylundecyl) 3-(dioctylamino)propanoate
SMILESCCCCCCCCN(CCCCCCCC)CCC(=O)OCCCCCCCCC(C)(CC)CC
InChIInChI=1S/C33H67NO2/c1-6-10-12-14-19-23-28-34(29-24-20-15-13-11-7-2)30-26-32(35)36-31-25-21-17-16-18-22-27-33(5,8-3)9-4/h6-31H2,1-5H3
InChIKeyCPNIRALIXYAELV-UHFFFAOYSA-N
XLogP10.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.90
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[bis(3-oxo-3-tetradecoxypropyl)amino]pentanoic acid
CID 163227526
tetradecyl 3-[3-[3-[bis(3-oxo-3-tetradecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 73389645
tridecyl 3-[3-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389555
4-[3-[[3-[4-[3-[[3-(4-butanoyloxybutoxy)-3-oxopropyl]-(5-hydroxypentyl)amino]propanoyloxy]butoxy]-3-oxopropyl]-hexylamino]propanoyloxy]butyl butanoate
CID 172526789
tetradecyl 3-[3-methoxypropyl-(3-oxo-3-tetradecoxypropyl)amino]propanoate
CID 58566875
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl 3-[2-[[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethoxy]-3-oxopropyl]-methylamino]ethyl-methylamino]propanoate
CID 168851307
2-[3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoyloxy]ethyl 3-[2-[bis(3-dodecoxy-3-oxopropyl)amino]ethyl-methylamino]propanoate
CID 168851388
tridecyl 3-[2-[bis[2-[methyl-(3-oxo-3-tridecoxypropyl)amino]ethyl]amino]ethyl-methylamino]propanoate
CID 73389311
tridecyl 3-[3-[2-[3-[bis(3-oxo-3-tridecoxypropyl)amino]propyl-butylamino]ethyl-methylamino]propyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 73389648
ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 11406516
hexyl 5-[(5-hexoxy-5-oxopentyl)-(6-hydroxyhexyl)amino]pentanoate
CID 163217999

Frequently Asked Questions

What is the IUPAC name of (9-ethyl-9-methylundecyl) 3-(dioctylamino)propanoate?
The IUPAC name of (9-ethyl-9-methylundecyl) 3-(dioctylamino)propanoate (CID 178167149) is (9-ethyl-9-methylundecyl) 3-(dioctylamino)propanoate.
What is the SMILES notation for (9-ethyl-9-methylundecyl) 3-(dioctylamino)propanoate?
The canonical SMILES for (9-ethyl-9-methylundecyl) 3-(dioctylamino)propanoate is CCCCCCCCN(CCCCCCCC)CCC(=O)OCCCCCCCCC(C)(CC)CC.
What is the InChIKey of (9-ethyl-9-methylundecyl) 3-(dioctylamino)propanoate?
The InChIKey is CPNIRALIXYAELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H67NO2/c1-6-10-12-14-19-23-28-34(29-24-20-15-13-11-7-2)30-26-32(35)36-31-25-21-17-16-18-22-27-33(5,8-3)9-4/h6-31H2,1-5H3.
What are the key properties of (9-ethyl-9-methylundecyl) 3-(dioctylamino)propanoate?
(9-ethyl-9-methylundecyl) 3-(dioctylamino)propanoate has a molecular weight of 509.90 g/mol, XLogP of 10.50, 28 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-ethyl-9-methylundecyl) 3-(dioctylamino)propanoate is sourced from PubChem (CID 178167149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).