[2,2-bis(2-ethylhexanoyloxymethyl)-3-[5-(4-methylpiperazin-1-yl)pentanoyloxy]propyl] 2-ethylhexanoate

C39H72N2O8 — CID 172948346

IUPAC[2,2-bis(2-ethylhexanoyloxymethyl)-3-[5-(4-methylpiperazin-1-yl)pentanoyloxy]propyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(COC(=O)CCCCN1CCN(C)CC1)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC
InChIInChI=1S/C39H72N2O8/c1-8-14-19-32(11-4)36(43)47-29-39(30-48-37(44)33(12-5)20-15-9-2,31-49-38(45)34(13-6)21-16-10-3)28-46-35(42)22-17-18-23-41-26-24-40(7)25-27-41/h32-34H,8-31H2,1-7H3
InChIKeyRRSCANWWNNNSIS-UHFFFAOYSA-N
MW697.01 g/mol
LogP7.21
Rot. Bonds28

About [2,2-bis(2-ethylhexanoyloxymethyl)-3-[5-(4-methylpiperazin-1-yl)pentanoyloxy]propyl] 2-ethylhexanoate

[2,2-bis(2-ethylhexanoyloxymethyl)-3-[5-(4-methylpiperazin-1-yl)pentanoyloxy]propyl] 2-ethylhexanoate (PubChem CID 172948346) has the molecular formula C39H72N2O8 and a molecular weight of 697.01 g/mol. Its IUPAC name is [2,2-bis(2-ethylhexanoyloxymethyl)-3-[5-(4-methylpiperazin-1-yl)pentanoyloxy]propyl] 2-ethylhexanoate.

Molecular Properties

Compound Name[2,2-bis(2-ethylhexanoyloxymethyl)-3-[5-(4-methylpiperazin-1-yl)pentanoyloxy]propyl] 2-ethylhexanoate
PubChem CID172948346
Molecular FormulaC39H72N2O8
Molecular Weight697.01 g/mol
Exact Mass696.53
IUPAC Name[2,2-bis(2-ethylhexanoyloxymethyl)-3-[5-(4-methylpiperazin-1-yl)pentanoyloxy]propyl] 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OCC(COC(=O)CCCCN1CCN(C)CC1)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC
InChIInChI=1S/C39H72N2O8/c1-8-14-19-32(11-4)36(43)47-29-39(30-48-37(44)33(12-5)20-15-9-2,31-49-38(45)34(13-6)21-16-10-3)28-46-35(42)22-17-18-23-41-26-24-40(7)25-27-41/h32-34H,8-31H2,1-7H3
InChIKeyRRSCANWWNNNSIS-UHFFFAOYSA-N
XLogP7.21
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.01
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [2,2-bis(2-ethylhexanoyloxymethyl)-3-[5-(4-methylpiperazin-1-yl)pentanoyloxy]propyl] 2-ethylhexanoate with MolForge

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Related Compounds

[3-(2-ethylhexoxy)-2,2-bis(2-ethylhexoxymethyl)propyl] 5-(4-methylpiperazin-1-yl)pentanoate
CID 172948347
[2-[4-(dimethylamino)butanoyloxymethyl]-2-(2-ethylheptanoyloxymethyl)-3-(2-pentylheptanoyloxy)propyl] 2-pentylheptanoate;ethane;propane
CID 171792506
2,2-dimethylpropyl 2-ethylhexanoate
CID 22213615
[3-henicosanoyloxy-2,2-bis(henicosanoyloxymethyl)propyl] henicosanoate
CID 87609533
[3-icosanoyloxy-2,2-bis(icosanoyloxymethyl)propyl] icosanoate
CID 22892372
[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
2,2-dinitropropyl 2-butyloctanoate;2,2-dinitropropyl 2-ethylhexanoate;2,2-dinitropropyl hexanoate;2,2-dinitropropyl 2-hexyldecanoate;2,2-dinitropropyl octanoate
CID 159977875
[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
[2-(5-morpholin-4-ylpentanoyloxymethyl)-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate
CID 172948371
[3-(15-methylhexadecoxy)-2,2-bis(15-methylhexadecoxymethyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate
CID 172948410
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate
CID 177180290

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(2-ethylhexanoyloxymethyl)-3-[5-(4-methylpiperazin-1-yl)pentanoyloxy]propyl] 2-ethylhexanoate?
The IUPAC name of [2,2-bis(2-ethylhexanoyloxymethyl)-3-[5-(4-methylpiperazin-1-yl)pentanoyloxy]propyl] 2-ethylhexanoate (CID 172948346) is [2,2-bis(2-ethylhexanoyloxymethyl)-3-[5-(4-methylpiperazin-1-yl)pentanoyloxy]propyl] 2-ethylhexanoate.
What is the SMILES notation for [2,2-bis(2-ethylhexanoyloxymethyl)-3-[5-(4-methylpiperazin-1-yl)pentanoyloxy]propyl] 2-ethylhexanoate?
The canonical SMILES for [2,2-bis(2-ethylhexanoyloxymethyl)-3-[5-(4-methylpiperazin-1-yl)pentanoyloxy]propyl] 2-ethylhexanoate is CCCCC(CC)C(=O)OCC(COC(=O)CCCCN1CCN(C)CC1)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC.
What is the InChIKey of [2,2-bis(2-ethylhexanoyloxymethyl)-3-[5-(4-methylpiperazin-1-yl)pentanoyloxy]propyl] 2-ethylhexanoate?
The InChIKey is RRSCANWWNNNSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72N2O8/c1-8-14-19-32(11-4)36(43)47-29-39(30-48-37(44)33(12-5)20-15-9-2,31-49-38(45)34(13-6)21-16-10-3)28-46-35(42)22-17-18-23-41-26-24-40(7)25-27-41/h32-34H,8-31H2,1-7H3.
What are the key properties of [2,2-bis(2-ethylhexanoyloxymethyl)-3-[5-(4-methylpiperazin-1-yl)pentanoyloxy]propyl] 2-ethylhexanoate?
[2,2-bis(2-ethylhexanoyloxymethyl)-3-[5-(4-methylpiperazin-1-yl)pentanoyloxy]propyl] 2-ethylhexanoate has a molecular weight of 697.01 g/mol, XLogP of 7.21, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(2-ethylhexanoyloxymethyl)-3-[5-(4-methylpiperazin-1-yl)pentanoyloxy]propyl] 2-ethylhexanoate is sourced from PubChem (CID 172948346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).