2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate

C40H81NO3 — CID 163299444

IUPAC2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
SMILESCCCCCCCCCCN(CCCCO)CCCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C40H81NO3/c1-4-7-10-13-15-18-22-27-34-41(36-29-30-37-42)35-28-23-19-16-17-21-26-33-40(43)44-38-39(31-24-12-9-6-3)32-25-20-14-11-8-5-2/h39,42H,4-38H2,1-3H3
InChIKeyHTOWNKJZNIHSSJ-UHFFFAOYSA-N
MW624.09 g/mol
LogP12.20
Rot. Bonds37

About 2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate

2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate (PubChem CID 163299444) has the molecular formula C40H81NO3 and a molecular weight of 624.09 g/mol. Its IUPAC name is 2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate.

Molecular Properties

Compound Name2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
PubChem CID163299444
Molecular FormulaC40H81NO3
Molecular Weight624.09 g/mol
Exact Mass623.62
IUPAC Name2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate
SMILESCCCCCCCCCCN(CCCCO)CCCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C40H81NO3/c1-4-7-10-13-15-18-22-27-34-41(36-29-30-37-42)35-28-23-19-16-17-21-26-33-40(43)44-38-39(31-24-12-9-6-3)32-25-20-14-11-8-5-2/h39,42H,4-38H2,1-3H3
InChIKeyHTOWNKJZNIHSSJ-UHFFFAOYSA-N
XLogP12.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.09
LogP ≤ 512.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-octyldecyl 7-[[6-(2-hexyldodecoxy)-6-oxohexyl]-(4-hydroxybutyl)amino]heptanoate
CID 170023131
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
2-hexyldecyl 6-[[6-(2-hexyldecoxy)-6-oxohexyl]-(2-hydroxyethyl)amino]hexanoate
CID 122666789
2-hexyldecyl 8-[[8-(2-hexyldecoxy)-8-oxooctyl]-pentylamino]octanoate
CID 163665322
2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
CID 166826125
ethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane
CID 176689604
2-octyldodecyl 18-hydroxyoctadecanoate
CID 87278685
2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate
CID 168878528
2-butyloctyl 6-[[6-(2-butyloctoxy)-6-oxohexyl]-(6-oxotridecyl)amino]hexanoate
CID 167600625
2-hexyldecyl 8-[2-(dimethylamino)ethyl-[8-(2-hexyldodecoxy)-8-oxooctyl]amino]octanoate
CID 167405001
2-octyldodecyl 6-[2-(dimethylamino)ethyl-[6-(2-octyldodecoxy)-6-oxohexyl]amino]hexanoate
CID 118602960

Frequently Asked Questions

What is the IUPAC name of 2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate?
The IUPAC name of 2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate (CID 163299444) is 2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate.
What is the SMILES notation for 2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate?
The canonical SMILES for 2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate is CCCCCCCCCCN(CCCCO)CCCCCCCCCC(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of 2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate?
The InChIKey is HTOWNKJZNIHSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H81NO3/c1-4-7-10-13-15-18-22-27-34-41(36-29-30-37-42)35-28-23-19-16-17-21-26-33-40(43)44-38-39(31-24-12-9-6-3)32-25-20-14-11-8-5-2/h39,42H,4-38H2,1-3H3.
What are the key properties of 2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate?
2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate has a molecular weight of 624.09 g/mol, XLogP of 12.20, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyldecyl 10-[decyl(4-hydroxybutyl)amino]decanoate is sourced from PubChem (CID 163299444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).