9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate

C39H75NO5 — CID 177260362

IUPAC9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate
SMILESCCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCC)CCCCCC)OC(=O)COC1CCN(C)CC1
InChIInChI=1S/C39H75NO5/c1-5-8-11-13-14-17-21-26-37(45-39(42)34-44-36-28-30-40(4)31-29-36)27-22-18-15-16-19-23-32-43-38(41)33-35(24-10-7-3)25-20-12-9-6-2/h35-37H,5-34H2,1-4H3
InChIKeyROTYJKVUFVVUPT-UHFFFAOYSA-N
MW638.03 g/mol
LogP10.59
Rot. Bonds31

About 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate

9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate (PubChem CID 177260362) has the molecular formula C39H75NO5 and a molecular weight of 638.03 g/mol. Its IUPAC name is 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate.

Molecular Properties

Compound Name9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate
PubChem CID177260362
Molecular FormulaC39H75NO5
Molecular Weight638.03 g/mol
Exact Mass637.56
IUPAC Name9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate
SMILESCCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCC)CCCCCC)OC(=O)COC1CCN(C)CC1
InChIInChI=1S/C39H75NO5/c1-5-8-11-13-14-17-21-26-37(45-39(42)34-44-36-28-30-40(4)31-29-36)27-22-18-15-16-19-23-32-43-38(41)33-35(24-10-7-3)25-20-12-9-6-2/h35-37H,5-34H2,1-4H3
InChIKeyROTYJKVUFVVUPT-UHFFFAOYSA-N
XLogP10.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.03
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
CID 171604162
bis(3-butylheptyl) 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
CID 171604237
bis(3-pentyloctyl) 8-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxypentadecanedioate
CID 171604196
[10-[4-(4-methylpiperazin-1-yl)butanoyloxy]-17-(3-pentyloctanoyloxy)heptadecyl] 3-pentyloctanoate
CID 118403652
nonyl 3-butyloctadecanoate
CID 175017137
azane;octyl 3-octylundecanoate
CID 175071049
butyl 3-dodecylheptadecanoate
CID 23148765
undecyl 2-(2-octan-4-yloxy-2-oxoethoxy)acetate
CID 91714812
(2-decyl-12-octoxy-12-oxododecyl) 1-methylpiperidine-4-carboxylate
CID 138599007
13-heptanoyloxytridecyl 3-heptyldecanoate
CID 174194530
[19-(3-butylheptanoyloxy)-11-(3-pyrrolidin-1-ylpropoxymethyl)nonadecyl] 3-butylheptanoate
CID 118403769
heptadecan-9-yl 2-[(1-methylpiperidin-4-yl)carbamoyl]-4-(3-oxo-3-tridecoxypropyl)sulfanylbutanoate
CID 171634414

Frequently Asked Questions

What is the IUPAC name of 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate?
The IUPAC name of 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate (CID 177260362) is 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate.
What is the SMILES notation for 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate?
The canonical SMILES for 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate is CCCCCCCCCC(CCCCCCCCOC(=O)CC(CCCC)CCCCCC)OC(=O)COC1CCN(C)CC1.
What is the InChIKey of 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate?
The InChIKey is ROTYJKVUFVVUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H75NO5/c1-5-8-11-13-14-17-21-26-37(45-39(42)34-44-36-28-30-40(4)31-29-36)27-22-18-15-16-19-23-32-43-38(41)33-35(24-10-7-3)25-20-12-9-6-2/h35-37H,5-34H2,1-4H3.
What are the key properties of 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate?
9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate has a molecular weight of 638.03 g/mol, XLogP of 10.59, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyoctadecyl 3-butylnonanoate is sourced from PubChem (CID 177260362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).