4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate

C48H93NO5 — CID 167523511

IUPAC4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCC1CN(CCCCO)CCC1CCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C48H93NO5/c1-5-9-13-17-19-23-32-44(30-21-15-11-7-3)47(51)53-40-28-25-34-46-42-49(37-26-27-39-50)38-36-43(46)35-29-41-54-48(52)45(31-22-16-12-8-4)33-24-20-18-14-10-6-2/h43-46,50H,5-42H2,1-4H3
InChIKeyBOSFVJDGJHGVKE-UHFFFAOYSA-N
MW764.27 g/mol
LogP13.41
Rot. Bonds39

About 4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate

4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate (PubChem CID 167523511) has the molecular formula C48H93NO5 and a molecular weight of 764.27 g/mol. Its IUPAC name is 4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate.

Molecular Properties

Compound Name4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate
PubChem CID167523511
Molecular FormulaC48H93NO5
Molecular Weight764.27 g/mol
Exact Mass763.71
IUPAC Name4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCCCC1CN(CCCCO)CCC1CCCOC(=O)C(CCCCCC)CCCCCCCC
InChIInChI=1S/C48H93NO5/c1-5-9-13-17-19-23-32-44(30-21-15-11-7-3)47(51)53-40-28-25-34-46-42-49(37-26-27-39-50)38-36-43(46)35-29-41-54-48(52)45(31-22-16-12-8-4)33-24-20-18-14-10-6-2/h43-46,50H,5-42H2,1-4H3
InChIKeyBOSFVJDGJHGVKE-UHFFFAOYSA-N
XLogP13.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.27
LogP ≤ 513.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
heptadecan-9-yl 6-[1-(2-hydroxyethyl)-3-(5-nonoxy-5-oxopentyl)piperidin-4-yl]hexanoate
CID 167523577
6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate
CID 176617188
3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate
CID 170739549
6-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate
CID 177148800
decyl 2-hexyltetradecanoate
CID 57466026
decyl 2-hexylpentadecanoate
CID 175318740
tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate?
The IUPAC name of 4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate (CID 167523511) is 4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate.
What is the SMILES notation for 4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate?
The canonical SMILES for 4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCCCC1CN(CCCCO)CCC1CCCOC(=O)C(CCCCCC)CCCCCCCC.
What is the InChIKey of 4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate?
The InChIKey is BOSFVJDGJHGVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H93NO5/c1-5-9-13-17-19-23-32-44(30-21-15-11-7-3)47(51)53-40-28-25-34-46-42-49(37-26-27-39-50)38-36-43(46)35-29-41-54-48(52)45(31-22-16-12-8-4)33-24-20-18-14-10-6-2/h43-46,50H,5-42H2,1-4H3.
What are the key properties of 4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate?
4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate has a molecular weight of 764.27 g/mol, XLogP of 13.41, 39 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate is sourced from PubChem (CID 167523511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).