2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate

C39H79NO5 — CID 168858065

IUPAC2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCCCCCCCOCC(O)CN(CCO)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C39H79NO5/c1-4-7-10-13-15-16-17-18-20-26-33-44-36-38(42)34-40(31-32-41)30-25-21-24-29-39(43)45-35-37(27-22-12-9-6-3)28-23-19-14-11-8-5-2/h37-38,41-42H,4-36H2,1-3H3
InChIKeyFPIAKZVMLDEKKP-UHFFFAOYSA-N
MW642.06 g/mol
LogP10.02
Rot. Bonds37

About 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate

2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate (PubChem CID 168858065) has the molecular formula C39H79NO5 and a molecular weight of 642.06 g/mol. Its IUPAC name is 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate.

Molecular Properties

Compound Name2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate
PubChem CID168858065
Molecular FormulaC39H79NO5
Molecular Weight642.06 g/mol
Exact Mass641.60
IUPAC Name2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate
SMILESCCCCCCCCCCCCOCC(O)CN(CCO)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C39H79NO5/c1-4-7-10-13-15-16-17-18-20-26-33-44-36-38(42)34-40(31-32-41)30-25-21-24-29-39(43)45-35-37(27-22-12-9-6-3)28-23-19-14-11-8-5-2/h37-38,41-42H,4-36H2,1-3H3
InChIKeyFPIAKZVMLDEKKP-UHFFFAOYSA-N
XLogP10.02
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.06
LogP ≤ 510.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-piperidin-1-ylethyl)amino]hexanoate
CID 168857954
2-decyltetradecyl 5-[(3-amino-2-hydroxypropyl)-[4-[(3-amino-2-hydroxypropyl)-[5-(2-decyltetradecoxy)-5-oxopentyl]amino]butyl]amino]pentanoate
CID 172572388
2-hexyldecyl 6-[2-hydroxybutyl(propyl)amino]hexanoate
CID 171074049
2-hexyloctyl 6-[2,3-di(hexanoyloxy)propyl-(2-hydroxyethyl)amino]hexanoate
CID 168857824
bis(2-hexyldecyl) 7-[4-[2-[2-[3-[bis[6-(2-hexyldecoxy)-6-oxohexyl]amino]propoxy]ethoxy]ethoxy]butyl]tridecanedioate
CID 161055065
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
formic acid;nonyl 8-[[9-hexoxy-8-(hexoxymethyl)nonyl]-(2-hydroxyethyl)amino]octanoate
CID 170754802
hexyl 9-[2-hydroxyethyl(8-octylhexadecyl)amino]nonanoate
CID 170756745

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate?
The IUPAC name of 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate (CID 168858065) is 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate.
What is the SMILES notation for 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate?
The canonical SMILES for 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate is CCCCCCCCCCCCOCC(O)CN(CCO)CCCCCC(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate?
The InChIKey is FPIAKZVMLDEKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H79NO5/c1-4-7-10-13-15-16-17-18-20-26-33-44-36-38(42)34-40(31-32-41)30-25-21-24-29-39(43)45-35-37(27-22-12-9-6-3)28-23-19-14-11-8-5-2/h37-38,41-42H,4-36H2,1-3H3.
What are the key properties of 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate?
2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate has a molecular weight of 642.06 g/mol, XLogP of 10.02, 37 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 6-[(3-dodecoxy-2-hydroxypropyl)-(2-hydroxyethyl)amino]hexanoate is sourced from PubChem (CID 168858065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).