ethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate

C42H78N2O7 — CID 177180317

IUPACethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate
SMILESCC.CCCCC(CC)COc1cc(C(=O)OCCCCN2CCN(CCOCCO)CC2)cc(OCC(C)CC)c1OCC(CC)CCCC
InChIInChI=1S/C40H72N2O7.C2H6/c1-7-12-16-34(10-4)31-48-38-29-36(28-37(47-30-33(6)9-3)39(38)49-32-35(11-5)17-13-8-2)40(44)46-25-15-14-18-41-19-21-42(22-20-41)23-26-45-27-24-43;1-2/h28-29,33-35,43H,7-27,30-32H2,1-6H3;1-2H3
InChIKeyHFFXYMHVFRGLIY-UHFFFAOYSA-N
MW723.09 g/mol
LogP8.89
Rot. Bonds29

About ethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate

ethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate (PubChem CID 177180317) has the molecular formula C42H78N2O7 and a molecular weight of 723.09 g/mol. Its IUPAC name is ethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate.

Molecular Properties

Compound Nameethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate
PubChem CID177180317
Molecular FormulaC42H78N2O7
Molecular Weight723.09 g/mol
Exact Mass722.58
IUPAC Nameethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate
SMILESCC.CCCCC(CC)COc1cc(C(=O)OCCCCN2CCN(CCOCCO)CC2)cc(OCC(C)CC)c1OCC(CC)CCCC
InChIInChI=1S/C40H72N2O7.C2H6/c1-7-12-16-34(10-4)31-48-38-29-36(28-37(47-30-33(6)9-3)39(38)49-32-35(11-5)17-13-8-2)40(44)46-25-15-14-18-41-19-21-42(22-20-41)23-26-45-27-24-43;1-2/h28-29,33-35,43H,7-27,30-32H2,1-6H3;1-2H3
InChIKeyHFFXYMHVFRGLIY-UHFFFAOYSA-N
XLogP8.89
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.09
LogP ≤ 58.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate with MolForge

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Related Compounds

4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4,5-tris(2-ethylhexoxy)benzoate
CID 177180308
4-[4-(2-hydroxyethyl)piperazin-1-yl]butyl 3,5-bis(2-ethylhexoxy)benzoate
CID 177180268
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,4,5-tridodecoxybenzoate
CID 10395776
3-[10-[3-[3,4,5-tris(2-octyldodecoxy)benzoyl]oxypropyl]phenazin-5-yl]propyl 3,4,5-tris(2-octyldodecoxy)benzoate
CID 102440064
dodecyl 3,4,5-tris(2,3-dihydroxypropoxy)benzoate
CID 101074650
3,4,5-tris(2-methylhexoxy)benzoic acid
CID 54423516
ethane;2-[2-(4-pentylpiperazin-1-yl)ethoxy]ethanol;tungsten
CID 156720121
1,2,3,4,5-pentakis(2-ethylhexoxy)benzene
CID 90923356
bis(2-ethylhexyl) 5-sulfanylbenzene-1,3-dicarboxylate
CID 20610367
[3,4-bis(2-ethylhexoxy)-5-heptan-3-yloxyphenyl] 4-bromobutanoate
CID 177180278
ethyl 3-amino-4-(2-ethylhexoxy)benzoate
CID 63423326
2-[2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 86129872

Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate?
The IUPAC name of ethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate (CID 177180317) is ethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate.
What is the SMILES notation for ethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate?
The canonical SMILES for ethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate is CC.CCCCC(CC)COc1cc(C(=O)OCCCCN2CCN(CCOCCO)CC2)cc(OCC(C)CC)c1OCC(CC)CCCC.
What is the InChIKey of ethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate?
The InChIKey is HFFXYMHVFRGLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72N2O7.C2H6/c1-7-12-16-34(10-4)31-48-38-29-36(28-37(47-30-33(6)9-3)39(38)49-32-35(11-5)17-13-8-2)40(44)46-25-15-14-18-41-19-21-42(22-20-41)23-26-45-27-24-43;1-2/h28-29,33-35,43H,7-27,30-32H2,1-6H3;1-2H3.
What are the key properties of ethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate?
ethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate has a molecular weight of 723.09 g/mol, XLogP of 8.89, 29 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]butyl 3,4-bis(2-ethylhexoxy)-5-(2-methylbutoxy)benzoate is sourced from PubChem (CID 177180317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).