2-[4-[2-(2-hexyldecanoyloxy)ethyl]piperidin-4-yl]ethyl 2-hexyldecanoate

C41H79NO4 — CID 167523575

IUPAC2-[4-[2-(2-hexyldecanoyloxy)ethyl]piperidin-4-yl]ethyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCC1(CCOC(=O)C(CCCCCC)CCCCCCCC)CCNCC1
InChIInChI=1S/C41H79NO4/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)39(43)45-35-31-41(29-33-42-34-30-41)32-36-46-40(44)38(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h37-38,42H,5-36H2,1-4H3
InChIKeyZPAANTRIWZEROO-UHFFFAOYSA-N
MW650.09 g/mol
LogP11.90
Rot. Bonds32

About 2-[4-[2-(2-hexyldecanoyloxy)ethyl]piperidin-4-yl]ethyl 2-hexyldecanoate

2-[4-[2-(2-hexyldecanoyloxy)ethyl]piperidin-4-yl]ethyl 2-hexyldecanoate (PubChem CID 167523575) has the molecular formula C41H79NO4 and a molecular weight of 650.09 g/mol. Its IUPAC name is 2-[4-[2-(2-hexyldecanoyloxy)ethyl]piperidin-4-yl]ethyl 2-hexyldecanoate.

Molecular Properties

Compound Name2-[4-[2-(2-hexyldecanoyloxy)ethyl]piperidin-4-yl]ethyl 2-hexyldecanoate
PubChem CID167523575
Molecular FormulaC41H79NO4
Molecular Weight650.09 g/mol
Exact Mass649.60
IUPAC Name2-[4-[2-(2-hexyldecanoyloxy)ethyl]piperidin-4-yl]ethyl 2-hexyldecanoate
SMILESCCCCCCCCC(CCCCCC)C(=O)OCCC1(CCOC(=O)C(CCCCCC)CCCCCCCC)CCNCC1
InChIInChI=1S/C41H79NO4/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)39(43)45-35-31-41(29-33-42-34-30-41)32-36-46-40(44)38(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h37-38,42H,5-36H2,1-4H3
InChIKeyZPAANTRIWZEROO-UHFFFAOYSA-N
XLogP11.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.09
LogP ≤ 511.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tridecyl 2-hexadecylicosanoate
CID 159510432
decyl 2-octyltetradecanoate
CID 87368194
decyl 2-hexylpentadecanoate
CID 175318740
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
butyl 2-butyldocosanoate
CID 175080024
octyl 2-butyldocosanoate
CID 174740469
propyl 2-propyldecanoate
CID 138561183
germane;pentyl 2-pentylheptanoate
CID 173457558
tetradecyl 2-butylhexanoate
CID 91318887

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-hexyldecanoyloxy)ethyl]piperidin-4-yl]ethyl 2-hexyldecanoate?
The IUPAC name of 2-[4-[2-(2-hexyldecanoyloxy)ethyl]piperidin-4-yl]ethyl 2-hexyldecanoate (CID 167523575) is 2-[4-[2-(2-hexyldecanoyloxy)ethyl]piperidin-4-yl]ethyl 2-hexyldecanoate.
What is the SMILES notation for 2-[4-[2-(2-hexyldecanoyloxy)ethyl]piperidin-4-yl]ethyl 2-hexyldecanoate?
The canonical SMILES for 2-[4-[2-(2-hexyldecanoyloxy)ethyl]piperidin-4-yl]ethyl 2-hexyldecanoate is CCCCCCCCC(CCCCCC)C(=O)OCCC1(CCOC(=O)C(CCCCCC)CCCCCCCC)CCNCC1.
What is the InChIKey of 2-[4-[2-(2-hexyldecanoyloxy)ethyl]piperidin-4-yl]ethyl 2-hexyldecanoate?
The InChIKey is ZPAANTRIWZEROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H79NO4/c1-5-9-13-17-19-23-27-37(25-21-15-11-7-3)39(43)45-35-31-41(29-33-42-34-30-41)32-36-46-40(44)38(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h37-38,42H,5-36H2,1-4H3.
What are the key properties of 2-[4-[2-(2-hexyldecanoyloxy)ethyl]piperidin-4-yl]ethyl 2-hexyldecanoate?
2-[4-[2-(2-hexyldecanoyloxy)ethyl]piperidin-4-yl]ethyl 2-hexyldecanoate has a molecular weight of 650.09 g/mol, XLogP of 11.90, 32 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-hexyldecanoyloxy)ethyl]piperidin-4-yl]ethyl 2-hexyldecanoate is sourced from PubChem (CID 167523575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).