2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate

C27H55NO3 — CID 168878528

IUPAC2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate
SMILESCCCCCCCCCCC(CCCCC)COC(=O)CCCN(CCC)CCCO
InChIInChI=1S/C27H55NO3/c1-4-7-9-10-11-12-13-15-19-26(18-14-8-5-2)25-31-27(30)20-16-22-28(21-6-3)23-17-24-29/h26,29H,4-25H2,1-3H3
InChIKeyUDPRFZHIITZVNV-UHFFFAOYSA-N
MW441.74 g/mol
LogP7.13
Rot. Bonds24

About 2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate

2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate (PubChem CID 168878528) has the molecular formula C27H55NO3 and a molecular weight of 441.74 g/mol. Its IUPAC name is 2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate.

Molecular Properties

Compound Name2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate
PubChem CID168878528
Molecular FormulaC27H55NO3
Molecular Weight441.74 g/mol
Exact Mass441.42
IUPAC Name2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate
SMILESCCCCCCCCCCC(CCCCC)COC(=O)CCCN(CCC)CCCO
InChIInChI=1S/C27H55NO3/c1-4-7-9-10-11-12-13-15-19-26(18-14-8-5-2)25-31-27(30)20-16-22-28(21-6-3)23-17-24-29/h26,29H,4-25H2,1-3H3
InChIKeyUDPRFZHIITZVNV-UHFFFAOYSA-N
XLogP7.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.74
LogP ≤ 57.13
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 10-[decyl(4-hydroxybutyl)amino]decanoate
CID 163299444
2-hexyldecyl 8-[[8-[(2S)-2-hexyldecoxy]-8-oxooctyl]-(4-hydroxybutyl)amino]octanoate
CID 170079830
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
ethyl 5-[[5-(2-hexyldecoxy)-5-oxopentyl]-(4-hydroxybutyl)amino]pentanoate
CID 177063054
2-octyldodecyl 4-[2-hydroxyethyl(4-oxobutyl)amino]butanoate
CID 171797338
2-octyldodecyl 18-hydroxyoctadecanoate
CID 87278685
ethane;2-hexyldecyl 6-[hexyl(4-hydroxybutyl)amino]hexanoate;iodomethane;8-(methoxymethyl)heptadecane
CID 176689604
2-hexyldecyl 10-[4-hydroxybutyl(10-oxodecyl)amino]decanoate
CID 166826125
2-hexyldecyl 4-[[4-[(E)-2-hexyldec-7-enoxy]-4-oxobutyl]-(4-hydroxybutyl)amino]butanoate
CID 169121769
2-hexyldecyl 6-[[3-(2-decyltetradecoxy)-3-oxopropyl]-[2-[ethyl(propyl)amino]ethyl]amino]hexanoate
CID 174324526

Frequently Asked Questions

What is the IUPAC name of 2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate?
The IUPAC name of 2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate (CID 168878528) is 2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate.
What is the SMILES notation for 2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate?
The canonical SMILES for 2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate is CCCCCCCCCCC(CCCCC)COC(=O)CCCN(CCC)CCCO.
What is the InChIKey of 2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate?
The InChIKey is UDPRFZHIITZVNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H55NO3/c1-4-7-9-10-11-12-13-15-19-26(18-14-8-5-2)25-31-27(30)20-16-22-28(21-6-3)23-17-24-29/h26,29H,4-25H2,1-3H3.
What are the key properties of 2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate?
2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate has a molecular weight of 441.74 g/mol, XLogP of 7.13, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyldodecyl 4-[3-hydroxypropyl(propyl)amino]butanoate is sourced from PubChem (CID 168878528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).