bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate

C49H93NO7 — CID 171604196

IUPACbis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCC(CCCCCCC(=O)OCCC(CCCCC)CCCCC)OC(=O)COC1CCN(C)CC1
InChIInChI=1S/C49H93NO7/c1-6-10-18-26-43(27-19-11-7-2)36-40-54-47(51)32-24-16-14-22-30-46(57-49(53)42-56-45-34-38-50(5)39-35-45)31-23-15-17-25-33-48(52)55-41-37-44(28-20-12-8-3)29-21-13-9-4/h43-46H,6-42H2,1-5H3
InChIKeyJODFVAXUJKDRTA-UHFFFAOYSA-N
MW808.28 g/mol
LogP13.11
Rot. Bonds40

About bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate

bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate (PubChem CID 171604196) has the molecular formula C49H93NO7 and a molecular weight of 808.28 g/mol. Its IUPAC name is bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate.

Molecular Properties

Compound Namebis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate
PubChem CID171604196
Molecular FormulaC49H93NO7
Molecular Weight808.28 g/mol
Exact Mass807.70
IUPAC Namebis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCC(CCCCCCC(=O)OCCC(CCCCC)CCCCC)OC(=O)COC1CCN(C)CC1
InChIInChI=1S/C49H93NO7/c1-6-10-18-26-43(27-19-11-7-2)36-40-54-47(51)32-24-16-14-22-30-46(57-49(53)42-56-45-34-38-50(5)39-35-45)31-23-15-17-25-33-48(52)55-41-37-44(28-20-12-8-3)29-21-13-9-4/h43-46H,6-42H2,1-5H3
InChIKeyJODFVAXUJKDRTA-UHFFFAOYSA-N
XLogP13.11
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.28
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(3-butylheptyl) 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
CID 171604237
1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
CID 171604162
9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate
CID 177260362
2-[9-oxo-9-(3-pentyloctoxy)nonyl]dodecyl 1-methylpiperidine-4-carboxylate
CID 138583996
bis(3-pentyloctyl) 9-[(1-methylpiperidine-4-carbonyl)oxymethyl]heptadecanedioate
CID 138584015
3-decyltridecyl octanoate
CID 177165156
3-pentyloctyl octadecanoate
CID 176884035
3-octyltridecyl hexanoate
CID 134363959
trimethyl-[4-oxo-4-[3-(7-oxo-7-pentadecan-8-yloxyheptyl)tridecoxy]butyl]azanium
CID 178118564
3-octylundecyl 7-[4-(dimethylamino)butanoyloxy]tetradecanoate
CID 166117799
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
3-butylheptyl 8-[(8-hexadecan-8-yloxy-8-oxooctyl)amino]octanoate;ethane
CID 178081116

Frequently Asked Questions

What is the IUPAC name of bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate?
The IUPAC name of bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate (CID 171604196) is bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate.
What is the SMILES notation for bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate?
The canonical SMILES for bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate is CCCCCC(CCCCC)CCOC(=O)CCCCCCC(CCCCCCC(=O)OCCC(CCCCC)CCCCC)OC(=O)COC1CCN(C)CC1.
What is the InChIKey of bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate?
The InChIKey is JODFVAXUJKDRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H93NO7/c1-6-10-18-26-43(27-19-11-7-2)36-40-54-47(51)32-24-16-14-22-30-46(57-49(53)42-56-45-34-38-50(5)39-35-45)31-23-15-17-25-33-48(52)55-41-37-44(28-20-12-8-3)29-21-13-9-4/h43-46H,6-42H2,1-5H3.
What are the key properties of bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate?
bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate has a molecular weight of 808.28 g/mol, XLogP of 13.11, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate is sourced from PubChem (CID 171604196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).