bis(3-pentyloctyl) 9-[3-(ethylamino)propoxy]heptadecanedioate;ethane

C50H101NO5 — CID 144641635

IUPACbis(3-pentyloctyl) 9-[3-(ethylamino)propoxy]heptadecanedioate;ethane
SMILESCC.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCCCNCC
InChIInChI=1S/C48H95NO5.C2H6/c1-6-11-21-30-44(31-22-12-7-2)38-42-53-47(50)36-27-19-15-17-25-34-46(52-41-29-40-49-10-5)35-26-18-16-20-28-37-48(51)54-43-39-45(32-23-13-8-3)33-24-14-9-4;1-2/h44-46,49H,6-43H2,1-5H3;1-2H3
InChIKeyFUVUDLMYHIZOKC-UHFFFAOYSA-N
MW796.36 g/mol
LogP15.28
Rot. Bonds44

About bis(3-pentyloctyl) 9-[3-(ethylamino)propoxy]heptadecanedioate;ethane

bis(3-pentyloctyl) 9-[3-(ethylamino)propoxy]heptadecanedioate;ethane (PubChem CID 144641635) has the molecular formula C50H101NO5 and a molecular weight of 796.36 g/mol. Its IUPAC name is bis(3-pentyloctyl) 9-[3-(ethylamino)propoxy]heptadecanedioate;ethane.

Molecular Properties

Compound Namebis(3-pentyloctyl) 9-[3-(ethylamino)propoxy]heptadecanedioate;ethane
PubChem CID144641635
Molecular FormulaC50H101NO5
Molecular Weight796.36 g/mol
Exact Mass795.77
IUPAC Namebis(3-pentyloctyl) 9-[3-(ethylamino)propoxy]heptadecanedioate;ethane
SMILESCC.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCCCNCC
InChIInChI=1S/C48H95NO5.C2H6/c1-6-11-21-30-44(31-22-12-7-2)38-42-53-47(50)36-27-19-15-17-25-34-46(52-41-29-40-49-10-5)35-26-18-16-20-28-37-48(51)54-43-39-45(32-23-13-8-3)33-24-14-9-4;1-2/h44-46,49H,6-43H2,1-5H3;1-2H3
InChIKeyFUVUDLMYHIZOKC-UHFFFAOYSA-N
XLogP15.28
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.36
LogP ≤ 515.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-pentyloctyl) 9-[3-(ethylamino)propoxy]heptadecanedioate;ethane?
The IUPAC name of bis(3-pentyloctyl) 9-[3-(ethylamino)propoxy]heptadecanedioate;ethane (CID 144641635) is bis(3-pentyloctyl) 9-[3-(ethylamino)propoxy]heptadecanedioate;ethane.
What is the SMILES notation for bis(3-pentyloctyl) 9-[3-(ethylamino)propoxy]heptadecanedioate;ethane?
The canonical SMILES for bis(3-pentyloctyl) 9-[3-(ethylamino)propoxy]heptadecanedioate;ethane is CC.CCCCCC(CCCCC)CCOC(=O)CCCCCCCC(CCCCCCCC(=O)OCCC(CCCCC)CCCCC)OCCCNCC.
What is the InChIKey of bis(3-pentyloctyl) 9-[3-(ethylamino)propoxy]heptadecanedioate;ethane?
The InChIKey is FUVUDLMYHIZOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H95NO5.C2H6/c1-6-11-21-30-44(31-22-12-7-2)38-42-53-47(50)36-27-19-15-17-25-34-46(52-41-29-40-49-10-5)35-26-18-16-20-28-37-48(51)54-43-39-45(32-23-13-8-3)33-24-14-9-4;1-2/h44-46,49H,6-43H2,1-5H3;1-2H3.
What are the key properties of bis(3-pentyloctyl) 9-[3-(ethylamino)propoxy]heptadecanedioate;ethane?
bis(3-pentyloctyl) 9-[3-(ethylamino)propoxy]heptadecanedioate;ethane has a molecular weight of 796.36 g/mol, XLogP of 15.28, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-pentyloctyl) 9-[3-(ethylamino)propoxy]heptadecanedioate;ethane is sourced from PubChem (CID 144641635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).