6-[6-[6-[2-[(2-ethyl-2-methylspiro[2.2]pentan-5-yl)methyl]decanoyloxy]hexyl]-4-(4-hydroxybutyl)piperazin-2-yl]hexyl 2-ethyldecanoate;propane

C60H120N2O5 — CID 177148751

IUPAC6-[6-[6-[2-[(2-ethyl-2-methylspiro[2.2]pentan-5-yl)methyl]decanoyloxy]hexyl]-4-(4-hydroxybutyl)piperazin-2-yl]hexyl 2-ethyldecanoate;propane
SMILESCCC.CCC.CCC.CCCCCCCCC(CC)C(=O)OCCCCCCC1CN(CCCCO)CC(CCCCCCOC(=O)C(CCCCCCCC)CC2CC23CC3(C)CC)N1
InChIInChI=1S/C51H96N2O5.3C3H8/c1-6-10-12-14-16-22-30-43(8-3)48(55)57-36-28-20-18-24-32-46-40-53(34-26-27-35-54)41-47(52-46)33-25-19-21-29-37-58-49(56)44(31-23-17-15-13-11-7-2)38-45-39-51(45)42-50(51,5)9-4;3*1-3-2/h43-47,52,54H,6-42H2,1-5H3;3*3H2,1-2H3
InChIKeyRJHSXJMGSNCQAG-UHFFFAOYSA-N
MW949.63 g/mol
LogP17.00
Rot. Bonds38

About 6-[6-[6-[2-[(2-ethyl-2-methylspiro[2.2]pentan-5-yl)methyl]decanoyloxy]hexyl]-4-(4-hydroxybutyl)piperazin-2-yl]hexyl 2-ethyldecanoate;propane

6-[6-[6-[2-[(2-ethyl-2-methylspiro[2.2]pentan-5-yl)methyl]decanoyloxy]hexyl]-4-(4-hydroxybutyl)piperazin-2-yl]hexyl 2-ethyldecanoate;propane (PubChem CID 177148751) has the molecular formula C60H120N2O5 and a molecular weight of 949.63 g/mol. Its IUPAC name is 6-[6-[6-[2-[(2-ethyl-2-methylspiro[2.2]pentan-5-yl)methyl]decanoyloxy]hexyl]-4-(4-hydroxybutyl)piperazin-2-yl]hexyl 2-ethyldecanoate;propane.

Molecular Properties

Compound Name6-[6-[6-[2-[(2-ethyl-2-methylspiro[2.2]pentan-5-yl)methyl]decanoyloxy]hexyl]-4-(4-hydroxybutyl)piperazin-2-yl]hexyl 2-ethyldecanoate;propane
PubChem CID177148751
Molecular FormulaC60H120N2O5
Molecular Weight949.63 g/mol
Exact Mass948.92
IUPAC Name6-[6-[6-[2-[(2-ethyl-2-methylspiro[2.2]pentan-5-yl)methyl]decanoyloxy]hexyl]-4-(4-hydroxybutyl)piperazin-2-yl]hexyl 2-ethyldecanoate;propane
SMILESCCC.CCC.CCC.CCCCCCCCC(CC)C(=O)OCCCCCCC1CN(CCCCO)CC(CCCCCCOC(=O)C(CCCCCCCC)CC2CC23CC3(C)CC)N1
InChIInChI=1S/C51H96N2O5.3C3H8/c1-6-10-12-14-16-22-30-43(8-3)48(55)57-36-28-20-18-24-32-46-40-53(34-26-27-35-54)41-47(52-46)33-25-19-21-29-37-58-49(56)44(31-23-17-15-13-11-7-2)38-45-39-51(45)42-50(51,5)9-4;3*1-3-2/h43-47,52,54H,6-42H2,1-5H3;3*3H2,1-2H3
InChIKeyRJHSXJMGSNCQAG-UHFFFAOYSA-N
XLogP17.00
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.63
LogP ≤ 517.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[6-[6-[2-[(2-ethyl-2-methylspiro[2.2]pentan-5-yl)methyl]decanoyloxy]hexyl]-4-(4-hydroxybutyl)piperazin-2-yl]hexyl 2-ethyldecanoate;propane with MolForge

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Related Compounds

6-[6-[6-(2-heptylnonanimidoyloxy)hexyl]-4-(5-hydroxypentyl)piperazin-2-yl]hexyl 2-heptylnonanoate
CID 177148800
3-[3-[6-(3-hexylundec-1-en-2-yloxy)hexyl]-5-[6-[3-(2-methylhexyl)undec-1-en-2-yloxy]hexyl]piperazin-1-yl]propan-1-ol
CID 177148784
6-[(3S,4R)-4-[6-(2-hexyldecanoyloxy)hexoxy]-1-(3-hydroxypropyl)pyrrolidin-3-yl]oxyhexyl 2-hexyldecanoate
CID 176617188
4-[4-[3-(2-hexyldecanoyloxy)propyl]-1-(4-hydroxybutyl)piperidin-3-yl]butyl 2-hexyldecanoate
CID 167523511
9-hydroxynonyl 2-hexyldecanoate
CID 118599831
decyl 2-ethyldecanoate
CID 22665194
hexadecyl 2-ethyldecanoate
CID 22665192
6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480
4-[4-(2-butyldecanoyloxy)butyl-(4-hydroxybutyl)amino]butyl 2-hexyldecanoate;propane
CID 170567542
3-[4-(3-cyclopropylpropyl)-1-(4-hydroxybutyl)piperidin-4-yl]propyl 2-hexyldecanoate
CID 170739549
[5-(2-hexyldecanoyloxymethyl)-3,6-dihydroxy-1-(4-hydroxybutyl)azepan-4-yl]methyl 2-hexyldecanoate
CID 171074034
7-[6-(2-decyltetradecanoyloxy)hexyl-(4-hydroxybutyl)amino]heptyl 2-decyltetradecanoate
CID 170734685

Frequently Asked Questions

What is the IUPAC name of 6-[6-[6-[2-[(2-ethyl-2-methylspiro[2.2]pentan-5-yl)methyl]decanoyloxy]hexyl]-4-(4-hydroxybutyl)piperazin-2-yl]hexyl 2-ethyldecanoate;propane?
The IUPAC name of 6-[6-[6-[2-[(2-ethyl-2-methylspiro[2.2]pentan-5-yl)methyl]decanoyloxy]hexyl]-4-(4-hydroxybutyl)piperazin-2-yl]hexyl 2-ethyldecanoate;propane (CID 177148751) is 6-[6-[6-[2-[(2-ethyl-2-methylspiro[2.2]pentan-5-yl)methyl]decanoyloxy]hexyl]-4-(4-hydroxybutyl)piperazin-2-yl]hexyl 2-ethyldecanoate;propane.
What is the SMILES notation for 6-[6-[6-[2-[(2-ethyl-2-methylspiro[2.2]pentan-5-yl)methyl]decanoyloxy]hexyl]-4-(4-hydroxybutyl)piperazin-2-yl]hexyl 2-ethyldecanoate;propane?
The canonical SMILES for 6-[6-[6-[2-[(2-ethyl-2-methylspiro[2.2]pentan-5-yl)methyl]decanoyloxy]hexyl]-4-(4-hydroxybutyl)piperazin-2-yl]hexyl 2-ethyldecanoate;propane is CCC.CCC.CCC.CCCCCCCCC(CC)C(=O)OCCCCCCC1CN(CCCCO)CC(CCCCCCOC(=O)C(CCCCCCCC)CC2CC23CC3(C)CC)N1.
What is the InChIKey of 6-[6-[6-[2-[(2-ethyl-2-methylspiro[2.2]pentan-5-yl)methyl]decanoyloxy]hexyl]-4-(4-hydroxybutyl)piperazin-2-yl]hexyl 2-ethyldecanoate;propane?
The InChIKey is RJHSXJMGSNCQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H96N2O5.3C3H8/c1-6-10-12-14-16-22-30-43(8-3)48(55)57-36-28-20-18-24-32-46-40-53(34-26-27-35-54)41-47(52-46)33-25-19-21-29-37-58-49(56)44(31-23-17-15-13-11-7-2)38-45-39-51(45)42-50(51,5)9-4;3*1-3-2/h43-47,52,54H,6-42H2,1-5H3;3*3H2,1-2H3.
What are the key properties of 6-[6-[6-[2-[(2-ethyl-2-methylspiro[2.2]pentan-5-yl)methyl]decanoyloxy]hexyl]-4-(4-hydroxybutyl)piperazin-2-yl]hexyl 2-ethyldecanoate;propane?
6-[6-[6-[2-[(2-ethyl-2-methylspiro[2.2]pentan-5-yl)methyl]decanoyloxy]hexyl]-4-(4-hydroxybutyl)piperazin-2-yl]hexyl 2-ethyldecanoate;propane has a molecular weight of 949.63 g/mol, XLogP of 17.00, 38 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[6-[2-[(2-ethyl-2-methylspiro[2.2]pentan-5-yl)methyl]decanoyloxy]hexyl]-4-(4-hydroxybutyl)piperazin-2-yl]hexyl 2-ethyldecanoate;propane is sourced from PubChem (CID 177148751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).