[3-(2-ethylhexoxy)-2,2-bis(2-ethylhexoxymethyl)propyl] 5-(4-methylpiperazin-1-yl)pentanoate

C39H78N2O5 — CID 172948347

IUPAC[3-(2-ethylhexoxy)-2,2-bis(2-ethylhexoxymethyl)propyl] 5-(4-methylpiperazin-1-yl)pentanoate
SMILESCCCCC(CC)COCC(COCC(CC)CCCC)(COCC(CC)CCCC)COC(=O)CCCCN1CCN(C)CC1
InChIInChI=1S/C39H78N2O5/c1-8-14-19-35(11-4)28-43-31-39(32-44-29-36(12-5)20-15-9-2,33-45-30-37(13-6)21-16-10-3)34-46-38(42)22-17-18-23-41-26-24-40(7)25-27-41/h35-37H,8-34H2,1-7H3
InChIKeyWPCMJIJHQNYPMI-UHFFFAOYSA-N
MW655.06 g/mol
LogP8.63
Rot. Bonds31

About [3-(2-ethylhexoxy)-2,2-bis(2-ethylhexoxymethyl)propyl] 5-(4-methylpiperazin-1-yl)pentanoate

[3-(2-ethylhexoxy)-2,2-bis(2-ethylhexoxymethyl)propyl] 5-(4-methylpiperazin-1-yl)pentanoate (PubChem CID 172948347) has the molecular formula C39H78N2O5 and a molecular weight of 655.06 g/mol. Its IUPAC name is [3-(2-ethylhexoxy)-2,2-bis(2-ethylhexoxymethyl)propyl] 5-(4-methylpiperazin-1-yl)pentanoate.

Molecular Properties

Compound Name[3-(2-ethylhexoxy)-2,2-bis(2-ethylhexoxymethyl)propyl] 5-(4-methylpiperazin-1-yl)pentanoate
PubChem CID172948347
Molecular FormulaC39H78N2O5
Molecular Weight655.06 g/mol
Exact Mass654.59
IUPAC Name[3-(2-ethylhexoxy)-2,2-bis(2-ethylhexoxymethyl)propyl] 5-(4-methylpiperazin-1-yl)pentanoate
SMILESCCCCC(CC)COCC(COCC(CC)CCCC)(COCC(CC)CCCC)COC(=O)CCCCN1CCN(C)CC1
InChIInChI=1S/C39H78N2O5/c1-8-14-19-35(11-4)28-43-31-39(32-44-29-36(12-5)20-15-9-2,33-45-30-37(13-6)21-16-10-3)34-46-38(42)22-17-18-23-41-26-24-40(7)25-27-41/h35-37H,8-34H2,1-7H3
InChIKeyWPCMJIJHQNYPMI-UHFFFAOYSA-N
XLogP8.63
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.06
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2,2-bis(2-ethylhexanoyloxymethyl)-3-[5-(4-methylpiperazin-1-yl)pentanoyloxy]propyl] 2-ethylhexanoate
CID 172948346
[3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate
CID 172948410
bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-octyldodecyl 5-[2-(4-methylpiperazin-1-yl)ethyl-[5-(2-octyldodecoxy)-5-oxopentyl]amino]pentanoate
CID 164814001
[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 172948333
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate
CID 177180290
2-ethylhexyl 16-[16-(2-ethylhexoxy)-16-oxohexadecoxy]hexadecanoate
CID 91184211
[(2R)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropyl] hexadecanoate
CID 76968327
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate;[3-octadecanoyloxy-2,2-bis(octadecanoyloxymethyl)propyl] octadecanoate
CID 44630444
[3-hexadecanoyloxy-2,2-bis(hexadecanoyloxymethyl)propyl] hexadecanoate
CID 12897003
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethylhexoxy)-2,2-bis(2-ethylhexoxymethyl)propyl] 5-(4-methylpiperazin-1-yl)pentanoate?
The IUPAC name of [3-(2-ethylhexoxy)-2,2-bis(2-ethylhexoxymethyl)propyl] 5-(4-methylpiperazin-1-yl)pentanoate (CID 172948347) is [3-(2-ethylhexoxy)-2,2-bis(2-ethylhexoxymethyl)propyl] 5-(4-methylpiperazin-1-yl)pentanoate.
What is the SMILES notation for [3-(2-ethylhexoxy)-2,2-bis(2-ethylhexoxymethyl)propyl] 5-(4-methylpiperazin-1-yl)pentanoate?
The canonical SMILES for [3-(2-ethylhexoxy)-2,2-bis(2-ethylhexoxymethyl)propyl] 5-(4-methylpiperazin-1-yl)pentanoate is CCCCC(CC)COCC(COCC(CC)CCCC)(COCC(CC)CCCC)COC(=O)CCCCN1CCN(C)CC1.
What is the InChIKey of [3-(2-ethylhexoxy)-2,2-bis(2-ethylhexoxymethyl)propyl] 5-(4-methylpiperazin-1-yl)pentanoate?
The InChIKey is WPCMJIJHQNYPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H78N2O5/c1-8-14-19-35(11-4)28-43-31-39(32-44-29-36(12-5)20-15-9-2,33-45-30-37(13-6)21-16-10-3)34-46-38(42)22-17-18-23-41-26-24-40(7)25-27-41/h35-37H,8-34H2,1-7H3.
What are the key properties of [3-(2-ethylhexoxy)-2,2-bis(2-ethylhexoxymethyl)propyl] 5-(4-methylpiperazin-1-yl)pentanoate?
[3-(2-ethylhexoxy)-2,2-bis(2-ethylhexoxymethyl)propyl] 5-(4-methylpiperazin-1-yl)pentanoate has a molecular weight of 655.06 g/mol, XLogP of 8.63, 31 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethylhexoxy)-2,2-bis(2-ethylhexoxymethyl)propyl] 5-(4-methylpiperazin-1-yl)pentanoate is sourced from PubChem (CID 172948347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).